2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid

C28H21BrN4O4 — CID 175242383

IUPAC2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2cccc(Br)c2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C28H21BrN4O4/c1-16-23(17(2)33(31-16)20-11-4-3-5-12-20)25-24(21-13-6-7-14-22(21)28(35)36)27(37-32-25)30-26(34)18-9-8-10-19(29)15-18/h3-15H,1-2H3,(H,30,34)(H,35,36)
InChIKeyDQWHNMATSVYLSE-UHFFFAOYSA-N
MW557.40 g/mol
LogP6.52
Rot. Bonds6

About 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid

2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid (PubChem CID 175242383) has the molecular formula C28H21BrN4O4 and a molecular weight of 557.40 g/mol. Its IUPAC name is 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
PubChem CID175242383
Molecular FormulaC28H21BrN4O4
Molecular Weight557.40 g/mol
Exact Mass556.07
IUPAC Name2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2cccc(Br)c2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C28H21BrN4O4/c1-16-23(17(2)33(31-16)20-11-4-3-5-12-20)25-24(21-13-6-7-14-22(21)28(35)36)27(37-32-25)30-26(34)18-9-8-10-19(29)15-18/h3-15H,1-2H3,(H,30,34)(H,35,36)
InChIKeyDQWHNMATSVYLSE-UHFFFAOYSA-N
XLogP6.52
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(3-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 174473837
2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 174473755
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-3,4-dimethoxybenzamide
CID 174473648
2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 175240603
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 174473667
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
CID 142774020
3-bromo-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 35760792
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(propanoylamino)benzamide
CID 21369239
2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid
CID 174473888
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dimethylbenzamide
CID 16575158
3-bromo-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300762
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The IUPAC name of 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid (CID 175242383) is 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The canonical SMILES for 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid is Cc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2cccc(Br)c2)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The InChIKey is DQWHNMATSVYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O4/c1-16-23(17(2)33(31-16)20-11-4-3-5-12-20)25-24(21-13-6-7-14-22(21)28(35)36)27(37-32-25)30-26(34)18-9-8-10-19(29)15-18/h3-15H,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid has a molecular weight of 557.40 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid is sourced from PubChem (CID 175242383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).