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

C20H23ClN4OS — CID 2814453

IUPAC3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1Cl
InChIInChI=1S/C20H23ClN4OS/c1-11-7-8-13(9-14(11)21)17-12(2)27-19(22-17)23-18(26)15-10-16(20(3,4)5)24-25(15)6/h7-10H,1-6H3,(H,22,23,26)
InChIKeyXRLOEBOULFNKLQ-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.36
Rot. Bonds3

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

3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 2814453) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID2814453
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1Cl
InChIInChI=1S/C20H23ClN4OS/c1-11-7-8-13(9-14(11)21)17-12(2)27-19(22-17)23-18(26)15-10-16(20(3,4)5)24-25(15)6/h7-10H,1-6H3,(H,22,23,26)
InChIKeyXRLOEBOULFNKLQ-UHFFFAOYSA-N
XLogP5.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
CID 46221409
N-[4-(aminomethyl)thiazol-2-yl]-2-benzyl-5-tert-butyl-pyrazole-3-carboxamide
CID 56643478
1-benzyl-3-tert-butyl-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649051
5-(4-fluorophenyl)-1,4-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 71580328
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-methyl-5-phenylpyrazole-3-carboxamide
CID 155530174
(2-chlorophenyl)-N-{5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl](1,3-thiazol-2-yl)}carboxamide
CID 56848140
N-(4-(2,5-dichlorophenyl)thiazol-2-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17144089
N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
CID 46221179
N-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 46942741
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 49786605
1-benzyl-3-tert-butyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 56648967
N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649048

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide (CID 2814453) is 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide is Cc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1Cl.
What is the InChIKey of 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is XRLOEBOULFNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-11-7-8-13(9-14(11)21)17-12(2)27-19(22-17)23-18(26)15-10-16(20(3,4)5)24-25(15)6/h7-10H,1-6H3,(H,22,23,26).
What are the key properties of 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 2814453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).