1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide

C16H18ClN3OS — CID 56788134

IUPAC1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCSCC2)cnn1-c1ccccc1Cl
InChIInChI=1S/C16H18ClN3OS/c1-11-13(16(21)19-12-6-8-22-9-7-12)10-18-20(11)15-5-3-2-4-14(15)17/h2-5,10,12H,6-9H2,1H3,(H,19,21)
InChIKeyVQGVOTIQGYLRCI-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.46
Rot. Bonds3

About 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide

1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide (PubChem CID 56788134) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
PubChem CID56788134
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCSCC2)cnn1-c1ccccc1Cl
InChIInChI=1S/C16H18ClN3OS/c1-11-13(16(21)19-12-6-8-22-9-7-12)10-18-20(11)15-5-3-2-4-14(15)17/h2-5,10,12H,6-9H2,1H3,(H,19,21)
InChIKeyVQGVOTIQGYLRCI-UHFFFAOYSA-N
XLogP3.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561305
1-(2-chlorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)pyrazole-4-carboxamide
CID 99122312
1-(2-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42818120
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylpyrazole-4-carboxamide
CID 120946465
N-cyclopropyl-5-ethyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 42818270
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide
CID 66862919
4-chloro-6-methyl-N-(thian-4-yl)pyridine-3-carboxamide
CID 115885297
(2R)-1-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370990
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645720
2-cyclopropyl-2-[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119213639
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649893
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide (CID 56788134) is 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide is Cc1c(C(=O)NC2CCSCC2)cnn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide?
The InChIKey is VQGVOTIQGYLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-11-13(16(21)19-12-6-8-22-9-7-12)10-18-20(11)15-5-3-2-4-14(15)17/h2-5,10,12H,6-9H2,1H3,(H,19,21).
What are the key properties of 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide?
1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide has a molecular weight of 335.86 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 56788134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).