1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid

C17H11BrFN3O3 — CID 59608735

IUPAC1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
SMILESO=C(Nc1cnn(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H11BrFN3O3/c18-11-3-7-13(8-4-11)22-15(17(24)25)14(9-20-22)21-16(23)10-1-5-12(19)6-2-10/h1-9H,(H,21,23)(H,24,25)
InChIKeyIFLFCTAJSKEEOU-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid

1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid (PubChem CID 59608735) has the molecular formula C17H11BrFN3O3 and a molecular weight of 404.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
PubChem CID59608735
Molecular FormulaC17H11BrFN3O3
Molecular Weight404.20 g/mol
Exact Mass403.00
IUPAC Name1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
SMILESO=C(Nc1cnn(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H11BrFN3O3/c18-11-3-7-13(8-4-11)22-15(17(24)25)14(9-20-22)21-16(23)10-1-5-12(19)6-2-10/h1-9H,(H,21,23)(H,24,25)
InChIKeyIFLFCTAJSKEEOU-UHFFFAOYSA-N
XLogP3.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid
CID 71286319
1-(3,4-dimethylphenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
CID 59608739
4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid
CID 71286314
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 4867279
4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4183394
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
[4-[[4-[5-[(4-fluorobenzoyl)amino]indazol-1-yl]phenyl]carbamoyl]phenyl]carbamic acid
CID 67113503
4-bromo-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092341
N-(4-bromo-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 78803403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid (CID 59608735) is 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid is O=C(Nc1cnn(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid?
The InChIKey is IFLFCTAJSKEEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN3O3/c18-11-3-7-13(8-4-11)22-15(17(24)25)14(9-20-22)21-16(23)10-1-5-12(19)6-2-10/h1-9H,(H,21,23)(H,24,25).
What are the key properties of 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid?
1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 59608735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).