5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide

C21H17ClN4OS — CID 3205842

IUPAC5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIInChI=1S/C21H17ClN4OS/c1-13-8-10-15(11-9-13)17-12-28-21(23-17)24-20(27)18-14(2)25-26(19(18)22)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,24,27)
InChIKeyBMQKHZVQKMADEW-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.52
Rot. Bonds4

About 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide

5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 3205842) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID3205842
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIInChI=1S/C21H17ClN4OS/c1-13-8-10-15(11-9-13)17-12-28-21(23-17)24-20(27)18-14(2)25-26(19(18)22)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,24,27)
InChIKeyBMQKHZVQKMADEW-UHFFFAOYSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]prop-2-en-1-one
CID 5905819
1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-(4-methylphenyl)-2-propen-1-one
CID 5864101
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-amide
CID 1451519
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2439795
3,5-dimethyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 4783714
1-(3-chlorophenyl)-5-ethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 32002691
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 2492447
1,3-diphenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 2558833
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl-(4-p-tolyl-thiazol-2-yl)-amide
CID 3205843
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 4877248
N-(3-chloro-2-methylphenyl)-2-[3,5-dimethyl-4-(3-methylbutyl)-1H-pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16015097
2-(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide (CID 3205842) is 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1.
What is the InChIKey of 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is BMQKHZVQKMADEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-13-8-10-15(11-9-13)17-12-28-21(23-17)24-20(27)18-14(2)25-26(19(18)22)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,24,27).
What are the key properties of 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide?
5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 3205842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).