1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

C16H12N4OS — CID 102591056

IUPAC1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccccc2)c(-n2cccc2)c1C#N
InChIInChI=1S/C16H12N4OS/c1-22-14-13(11-17)15(19-9-5-6-10-19)20(18-14)16(21)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyALTRBHIUXMJUFR-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.96
Rot. Bonds3

About 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile

1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (PubChem CID 102591056) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
PubChem CID102591056
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccccc2)c(-n2cccc2)c1C#N
InChIInChI=1S/C16H12N4OS/c1-22-14-13(11-17)15(19-9-5-6-10-19)20(18-14)16(21)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyALTRBHIUXMJUFR-UHFFFAOYSA-N
XLogP2.96
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
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(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone
CID 12026170
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1-benzoylpyrazolo[3,4-b]pyridine-3-carbonitrile
CID 162671818
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23258215
10-benzoylanthracene-9-carbonitrile
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8-benzoyl-7-methylsulfanyl-5-oxo-3H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 139691858
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile (CID 102591056) is 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is CSc1nn(C(=O)c2ccccc2)c(-n2cccc2)c1C#N.
What is the InChIKey of 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The InChIKey is ALTRBHIUXMJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-22-14-13(11-17)15(19-9-5-6-10-19)20(18-14)16(21)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile?
1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 102591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).