2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C12H12N6OS — CID 171349300

IUPAC2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C12H12N6OS/c13-5-7-6-3-1-2-4-8(6)20-12(7)18-15-9-10(14)16-17-11(9)19/h1-4H2,(H4,14,16,17,19)/b18-15+
InChIKeyJRGYDMMMQVUFMG-OBGWFSINSA-N
MW288.34 g/mol
LogP2.51
Rot. Bonds2

About 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 171349300) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID171349300
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C12H12N6OS/c13-5-7-6-3-1-2-4-8(6)20-12(7)18-15-9-10(14)16-17-11(9)19/h1-4H2,(H4,14,16,17,19)/b18-15+
InChIKeyJRGYDMMMQVUFMG-OBGWFSINSA-N
XLogP2.51
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile 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 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 171349300) is 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(/N=N/c2c(N)[nH][nH]c2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JRGYDMMMQVUFMG-OBGWFSINSA-N. The full InChI is InChI=1S/C12H12N6OS/c13-5-7-6-3-1-2-4-8(6)20-12(7)18-15-9-10(14)16-17-11(9)19/h1-4H2,(H4,14,16,17,19)/b18-15+.
What are the key properties of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 288.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).