CAS 1204396-41-7|CAS 16617-46-2|3-Amino-1H-pyrazole-4-carbonitrile|3-amino-1H-pyrazole-4-carbonitrile|3-amino-1H-pyrazole-4-carbonitrile|3-Amino-4-cyano-1H-pyrazole|3-AMINOPYRAZOLE-4-NITRILE|3-amino...

General Information

Structure

Molecular Formula

C₄H₄N₄

Molecular Mass

108.10136

Exact Mass

108.04359615

Charge

InChI

InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)

InChIKey

FFNKBQRKZRMYCL-UHFFFAOYSA-N

Canonic Smiles

Nc1c(cn[nH]1)C#N

Isomeric Smiles

[nH]1c(c(cn1)C#N)N

Calculated Properties

JChem

Acid pKa

10.808194

H Acceptors

H Donor

LogD (pH = 5.5)

-0.60661227

LogD (pH = 7.4)

-0.60628074

Log P

-0.60610896

Molar Refractivity

29.4207

Polarizability

10.151359

Polar Surface Area

78.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-Amino-1H-pyrazole-4-carbonitrile3-Amino-4-cyano-1H-pyrazole3-AMINOPYRAZOLE-4-NITRILE5-Amino-1H-pyrazole-4-carbonitrile3-AMINO-4-CYANOPYRAZOLE3-Amino-4-cyanopyrazole3-Aminopyrazole-4-carbonitrile3-氨基-4-氰基吡唑3-氨基吡唑-4-腈3-Amino-1H-pyrazole-4-carbonitrile3-氨基-1H-吡唑-4-甲腈3-Amino-4-pyrazolecarbonitrile3-Aminopyrazole-4-carbonitrile3-Amino-1H-pyrazole-4-carbonitrileNSC 44932

IUPAC name

3-amino-1H-pyrazole-4-carbonitrile 5-amino-1H-pyrazole-4-carbonitrile

IUPAC Traditional name

3-amino-1H-pyrazole-4-carbonitrile 3-amino-2H-pyrazole-4-carbonitrile

Names and Identifiers

Registration numbers

MDL Number

MFCD00005237MFCD00067703

CAS Number

1204396-41-716617-46-2

EC Number

240-665-6