-
Name
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 4,6-dihydro-, 1,1-dimethylethyl ester
- EINECS
- CAS No. 657428-42-7
- Article Data19
- CAS DataBase
- Density 1.243 g/cm3
- Solubility
- Melting Point
- Formula C10H15N3O2
- Boiling Point 366 °C at 760 mmHg
- Molecular Weight 209.248
- Flash Point 175.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4,6-Dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester;tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate;
- PSA 58.22000
- LogP 1.59830
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylicacid, 4,6-dihydro-, 1,1-dimethylethyl ester Specification
The IUPAC name of Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylicacid, 4,6-dihydro-, 1,1-dimethylethyl ester is tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate. With the CAS registry number 657428-42-7, it is also named as 4,6-Dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester. The product's category is Heterocycles Series. In addition, its molecular formula is C10H15N3O2 and its molecular weight is 209.245.
The other characteristics of Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylicacid, 4,6-dihydro-, 1,1-dimethylethyl ester can be summarized as: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.51; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 46.66; (8)ACD/KOC (pH 7.4): 47.02; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 54.72 cm3; (15)Molar Volume: 168.3 cm3; (16)Polarizability: 21.69×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 175.2 °C; (20)Enthalpy of Vaporization: 61.24 kJ/mol; (21)Boiling Point: 366 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)N2Cc1cnnc1C2
(2)InChI: InChI=1/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h4H,5-6H2,1-3H3,(H,11,12)
(3)InChIKey: IBUNCTVDGYIKAP-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h4H,5-6H2,1-3H3,(H,11,12)
(5)Std. InChIKey: IBUNCTVDGYIKAP-UHFFFAOYSA-N
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