3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile

C7H8N4 — CID 169483070

IUPAC3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESCc1[nH]nc(N)c1C=CC#N
InChIInChI=1S/C7H8N4/c1-5-6(3-2-4-8)7(9)11-10-5/h2-3H,1H3,(H3,9,10,11)
InChIKeyBRBYIHKVRCYHNO-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.84
Rot. Bonds1

About 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile

3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 169483070) has the molecular formula C7H8N4 and a molecular weight of 148.17 g/mol. Its IUPAC name is 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile
PubChem CID169483070
Molecular FormulaC7H8N4
Molecular Weight148.17 g/mol
Exact Mass148.07
IUPAC Name3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESCc1[nH]nc(N)c1C=CC#N
InChIInChI=1S/C7H8N4/c1-5-6(3-2-4-8)7(9)11-10-5/h2-3H,1H3,(H3,9,10,11)
InChIKeyBRBYIHKVRCYHNO-UHFFFAOYSA-N
XLogP0.84
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 169483070) is 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile is Cc1[nH]nc(N)c1C=CC#N.
What is the InChIKey of 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The InChIKey is BRBYIHKVRCYHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4/c1-5-6(3-2-4-8)7(9)11-10-5/h2-3H,1H3,(H3,9,10,11).
What are the key properties of 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile?
3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 148.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 169483070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).