5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

C20H21ClN4OS — CID 2492447

IUPAC5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)c2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-12-7-9-14(10-8-12)11-25-18(21)17(13(2)24-25)19(26)23-20-22-15-5-3-4-6-16(15)27-20/h7-10H,3-6,11H2,1-2H3,(H,22,23,26)
InChIKeyRCZWAUYMKXJIHK-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.79
Rot. Bonds4

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 2492447) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
PubChem CID2492447
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)c2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-12-7-9-14(10-8-12)11-25-18(21)17(13(2)24-25)19(26)23-20-22-15-5-3-4-6-16(15)27-20/h7-10H,3-6,11H2,1-2H3,(H,22,23,26)
InChIKeyRCZWAUYMKXJIHK-UHFFFAOYSA-N
XLogP4.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (4-p-tolyl-thiazol-2-yl)-amide
CID 3205842
3,5-dimethyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 4783714
1-(2-{4-[(4-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carbonyl)-2-methylpiperidine
CID 16015299
1-(2-{4-[(2-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carbonyl)-4-methylpiperidine
CID 16015309
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
2-{4-[(4-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16015305
1-(2-{4-[(2-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carbonyl)-2-methylpiperidine
CID 16015307
5-chloro-3-methyl-1-(2-methylpropyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 16292918
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 47062870
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2813316
1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 2814451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (CID 2492447) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc4c(s3)CCCC4)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is RCZWAUYMKXJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-12-7-9-14(10-8-12)11-25-18(21)17(13(2)24-25)19(26)23-20-22-15-5-3-4-6-16(15)27-20/h7-10H,3-6,11H2,1-2H3,(H,22,23,26).
What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.79, 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-1-[(4-methylphenyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2492447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).