1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide

C26H26BrN5O3S — CID 46221405

IUPAC1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C26H26BrN5O3S/c1-15-22(36-25(28-15)30-24(34)26(2,3)4)21-14-20(31-32(21)18-10-6-16(27)7-11-18)23(33)29-17-8-12-19(35-5)13-9-17/h6-14H,1-5H3,(H,29,33)(H,28,30,34)
InChIKeyTVFKIHOEEAGATR-UHFFFAOYSA-N
MW568.50 g/mol
LogP6.31
Rot. Bonds6

About 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide

1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 46221405) has the molecular formula C26H26BrN5O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID46221405
Molecular FormulaC26H26BrN5O3S
Molecular Weight568.50 g/mol
Exact Mass567.09
IUPAC Name1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C26H26BrN5O3S/c1-15-22(36-25(28-15)30-24(34)26(2,3)4)21-14-20(31-32(21)18-10-6-16(27)7-11-18)23(33)29-17-8-12-19(35-5)13-9-17/h6-14H,1-5H3,(H,29,33)(H,28,30,34)
InChIKeyTVFKIHOEEAGATR-UHFFFAOYSA-N
XLogP6.31
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221820
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46222032
2-bromo-N-(1-(4-(3-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 25281973
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221819
Ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
CID 46224079
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 78888991
3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxamide
CID 46222483
Ethyl 1-(4-bromophenyl)-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220951
Ethyl 3-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-5-carboxylate
CID 89661469

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 46221405) is 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is TVFKIHOEEAGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O3S/c1-15-22(36-25(28-15)30-24(34)26(2,3)4)21-14-20(31-32(21)18-10-6-16(27)7-11-18)23(33)29-17-8-12-19(35-5)13-9-17/h6-14H,1-5H3,(H,29,33)(H,28,30,34).
What are the key properties of 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 568.50 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).