1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile

C15H14N4OS — CID 168708856

IUPAC1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N2CC(S)CC2=O)cc1
InChIInChI=1S/C15H14N4OS/c1-10-2-4-12(5-3-10)19-15(11(7-16)8-17-19)18-9-13(21)6-14(18)20/h2-5,8,13,21H,6,9H2,1H3
InChIKeyKZTBTCBUBBKIAF-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.09
Rot. Bonds2

About 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile

1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile (PubChem CID 168708856) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
PubChem CID168708856
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N2CC(S)CC2=O)cc1
InChIInChI=1S/C15H14N4OS/c1-10-2-4-12(5-3-10)19-15(11(7-16)8-17-19)18-9-13(21)6-14(18)20/h2-5,8,13,21H,6,9H2,1H3
InChIKeyKZTBTCBUBBKIAF-UHFFFAOYSA-N
XLogP2.09
TPSA61.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 168656714
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 168502484
methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168694933
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168710005
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 168710285
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-phenylpyridazin-3-one
CID 168709213
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile (CID 168708856) is 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile is Cc1ccc(-n2ncc(C#N)c2N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile?
The InChIKey is KZTBTCBUBBKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-2-4-12(5-3-10)19-15(11(7-16)8-17-19)18-9-13(21)6-14(18)20/h2-5,8,13,21H,6,9H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile?
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 168708856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).