5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile

C12H10N4OS — CID 1235318

IUPAC5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C12H10N4OS/c1-18-11-9(7-13)10(14)16(15-11)12(17)8-5-3-2-4-6-8/h2-6H,14H2,1H3
InChIKeyLKGBKROOVQTLLG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.75
Rot. Bonds2

About 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile

5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 1235318) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile
PubChem CID1235318
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C12H10N4OS/c1-18-11-9(7-13)10(14)16(15-11)12(17)8-5-3-2-4-6-8/h2-6H,14H2,1H3
InChIKeyLKGBKROOVQTLLG-UHFFFAOYSA-N
XLogP1.75
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
CID 930702
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704496
5-Amino-1-benzoyl-1H-pyrazole-3,4-dicarbonitrile
CID 569467
Ethyl 5-amino-3-methylthio-1-(phenylcarbonyl)pyrazole-4-carboxylate
CID 2755394
5-Amino-1-benzoylpyrazole-4-carbonitrile
CID 15403496
5-Amino-1-[4-(difluoromethylsulfanyl)benzoyl]pyrazole-4-carbonitrile
CID 48416775
1-Benzoyl-3-(4-cyano-5-methylsulfanyl-1H-pyrazol-3-yl)thiourea
CID 139069208
5-Amino-1-[2-(4-chlorophenyl)-3-methylbutanoyl]-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
CID 139072913
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704507
N-(4-cyano-5-methylsulfanyl-1-phenylpyrazol-3-yl)-4-fluorobenzamide
CID 1704545
N-(4-cyano-3-ethylsulfanyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704581
N-(4-cyano-5-ethylsulfanyl-1-phenylpyrazol-3-yl)-4-fluorobenzamide
CID 1704620

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile (CID 1235318) is 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile is CSc1nn(C(=O)c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is LKGBKROOVQTLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-18-11-9(7-13)10(14)16(15-11)12(17)8-5-3-2-4-6-8/h2-6H,14H2,1H3.
What are the key properties of 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile?
5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 258.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 1235318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).