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Name
1-(4-Methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester
- EINECS
- CAS No. 503614-56-0
- Article Data16
- CAS DataBase
- Density 1.367 g/cm3
- Solubility
- Melting Point
- Formula C16H17N3O4
- Boiling Point 588.554 °C at 760 mmHg
- Molecular Weight 315.329
- Flash Point 309.747 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Ethyl 1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate;
- PSA 82.45000
- LogP 1.67230
1-(4-Methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester Specification
The 1-(4-Methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester, with the CAS registry number 503614-56-0, is also known as 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-, ethyl ester. This chemical's molecular formula is C16H17N3O4 and molecular weight is 315.00. What's more, its systematic name is called Ethyl 1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate.
Physical properties about 1-(4-Methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 2.835 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 84.07; (6)ACD/BCF (pH 7.4): 84.07; (7)ACD/KOC (pH 5.5): 830.35; (8)ACD/KOC (pH 7.4): 830.35; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 82.45 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 82.812 cm3; (15)Molar Volume: 230.661 cm3; (16)Polarizability: 32.829×10-24cm3; (17)Surface Tension: 50.868 dyne/cm; (18)Density: 1.367 g/cm3; (19)Flash Point: 309.747 °C; (20)Enthalpy of Vaporization: 87.854 kJ/mol; (21)Boiling Point: 588.554 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c2nn(c1c2CCNC1=O)c3ccc(OC)cc3
(2) InChI: InChI=1S/C16H17N3O4/c1-3-23-16(21)13-12-8-9-17-15(20)14(12)19(18-13)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,20)
(3) InChIKey: PSOYDCQSXGQZKM-UHFFFAOYSA-N
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