3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide

C12H13N3O4S — CID 142978860

IUPAC3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-7-3-5-9(6-4-7)20(18,19)15-12(17)10-8(2)13-14-11(10)16/h3-6H,1-2H3,(H,15,17)(H2,13,14,16)
InChIKeyMQEVTAKFKBBREQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.44
Rot. Bonds3

About 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide

3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide (PubChem CID 142978860) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide
PubChem CID142978860
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-7-3-5-9(6-4-7)20(18,19)15-12(17)10-8(2)13-14-11(10)16/h3-6H,1-2H3,(H,15,17)(H2,13,14,16)
InChIKeyMQEVTAKFKBBREQ-UHFFFAOYSA-N
XLogP0.44
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)sulfonyl]tetrahydro-3H-pyrazol-3-one
CID 1487856
2-cyano-N'-[(4-methylphenyl)sulfonyl]acetohydrazide
CID 5035758
5-Amino-1-(4-methylphenylsulfonyl)-4-pyrazolin-3-one
CID 11834379
3,4-dimethyl-N'-[(4-methylphenyl)sulfonyl]-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 5123267
Pcmd-CC-mcm-23
CID 11834388
N-butanoyl-N'-(p-toluenesulfonyl)hydrazine
CID 229175
(Z)-N'-(4-methylphenyl)sulfonyl-4-oxopent-2-enehydrazide
CID 5466652
(E)-4-oxo-N'-(p-tolylsulfonyl)pent-2-enehydrazide
CID 5903904
N'-(4-methylphenyl)sulfonylacetohydrazide
CID 277550
2-methyl-N-{[(4-methylphenyl)sulfonyl]amino}prop-2-enamide
CID 2272939
N'-[4-(trifluoromethyl)phenyl]sulfonylpropanehydrazide
CID 8505524
2,2-Dimethyl-n'-[(4-methylphenyl)sulfonyl]propanehydrazide
CID 282081

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide (CID 142978860) is 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide?
The InChIKey is MQEVTAKFKBBREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-7-3-5-9(6-4-7)20(18,19)15-12(17)10-8(2)13-14-11(10)16/h3-6H,1-2H3,(H,15,17)(H2,13,14,16).
What are the key properties of 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide?
3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide has a molecular weight of 295.32 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 142978860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).