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

C13H13N5OS — CID 171355734

IUPAC2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H13N5OS/c1-7-11(12(19)17-15-7)16-18-13-9(6-14)8-4-2-3-5-10(8)20-13/h2-5H2,1H3,(H2,15,17,19)/b18-16+
InChIKeyARYDQLYBYDJIQH-FBMGVBCBSA-N
MW287.35 g/mol
LogP3.24
Rot. Bonds2

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

2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 171355734) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID171355734
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H13N5OS/c1-7-11(12(19)17-15-7)16-18-13-9(6-14)8-4-2-3-5-10(8)20-13/h2-5H2,1H3,(H2,15,17,19)/b18-16+
InChIKeyARYDQLYBYDJIQH-FBMGVBCBSA-N
XLogP3.24
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 171355734) is 2-[(3-methyl-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-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ARYDQLYBYDJIQH-FBMGVBCBSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-11(12(19)17-15-7)16-18-13-9(6-14)8-4-2-3-5-10(8)20-13/h2-5H2,1H3,(H2,15,17,19)/b18-16+.
What are the key properties of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 287.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171355734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).