2-(5-acetamido-4-cyano-pyrazol-1-yl)ethyl acetate 5346-54-3

Details:

Identification and Related Records
【Name】
2-[5-(acetylamino)-4-cyano-1H-pyrazol-1-yl]ethyl acetate
【Iupac name】
2-(5-acetamido-4-cyanopyrazol-1-yl)ethyl acetate
【CAS Registry number】
5346-54-3
【Synonyms】
2-(5-acetamido-4-cyanopyrazol-1-yl)ethyl acetate
2-[5-(acetylamino)-4-cyano-1h-pyrazol-1-yl]ethyl acetate
5346-54-3
NSC1633
AC1L57MR
AC1Q4RJ5
NSC-1633
AR-1D6986
5-ACETAMIDO-1-(2-HYDROXYETHYL)PYRAZOLE-4-CARBONITRILE, ACETATE (ESTER)
【Molecular Formula】
C10H12N4O3 (Products with the same molecular formula)
【Molecular Weight】
236.2273
【Inchi】
InChI=1/C10H12N4O3/c1-7(15)13-10-9(5-11)6-12-14(10)3-4-17-8(2)16/h6H,3-4H2,1-2H3,(H,13,15)
【Canonical SMILES】
CC(=O)NC1=C(C=NN1CCOC(=O)C)C#N
【MOL File】
5346-54-3.mol
Chemical and Physical Properties
【Density】
1.3g/cm3
【Boiling Point】
503.6°C at 760 mmHg
【Refractive Index】
1.584
【Flash Point】
258.4°C
【Computed Properties】
Molecular Weight:236.22728 [g/mol]
Molecular Formula:C10H12N4O3
XLogP3-AA:-0.2
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:5
Tautomer Count:7
Exact Mass:236.09094
MonoIsotopic Mass:236.09094
Topological Polar Surface Area:97
Heavy Atom Count:17
Formal Charge:0
Complexity:349
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:66