1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

C21H18ClN5OS — CID 176858961

IUPAC1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESCc1cccc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)n2)n1
InChIInChI=1S/C21H18ClN5OS/c1-13-7-6-10-16(23-13)17-12-29-21(24-17)25-20(28)18-14(2)26-27(19(18)22)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,25,28)
InChIKeyXRVMRBYXCBUKQO-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.97
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 176858961) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID176858961
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESCc1cccc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)n2)n1
InChIInChI=1S/C21H18ClN5OS/c1-13-7-6-10-16(23-13)17-12-29-21(24-17)25-20(28)18-14(2)26-27(19(18)22)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,25,28)
InChIKeyXRVMRBYXCBUKQO-UHFFFAOYSA-N
XLogP4.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-chloro-N-[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-3-methylpyrazole-4-carboxamide
CID 176858676
5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-methylpyrazole-4-carboxamide
CID 55725553
N-(4-acetyl-1,3-thiazol-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55435522
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2119493
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 30245071
1-benzyl-5-chloro-N-[4-(4,6-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176859819
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690991
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86921263

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 176858961) is 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is Cc1cccc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)n2)n1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is XRVMRBYXCBUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-7-6-10-16(23-13)17-12-29-21(24-17)25-20(28)18-14(2)26-27(19(18)22)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,25,28).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 176858961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).