4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid

C18H11BrN4O3 — CID 71286319

IUPAC4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C18H11BrN4O3/c19-13-5-3-12(4-6-13)17(24)22-15-10-21-23(16(15)18(25)26)14-7-1-11(9-20)2-8-14/h1-8,10H,(H,22,24)(H,25,26)
InChIKeyATISNJJHYZAYLY-UHFFFAOYSA-N
MW411.22 g/mol
LogP3.46
Rot. Bonds4

About 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid

4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid (PubChem CID 71286319) has the molecular formula C18H11BrN4O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid
PubChem CID71286319
Molecular FormulaC18H11BrN4O3
Molecular Weight411.22 g/mol
Exact Mass410.00
IUPAC Name4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C18H11BrN4O3/c19-13-5-3-12(4-6-13)17(24)22-15-10-21-23(16(15)18(25)26)14-7-1-11(9-20)2-8-14/h1-8,10H,(H,22,24)(H,25,26)
InChIKeyATISNJJHYZAYLY-UHFFFAOYSA-N
XLogP3.46
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid
CID 71286314
1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
CID 59608735
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
1-(3,4-dimethylphenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
CID 59608739
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
N-(4-bromo-2,3-dichlorophenyl)-4-cyanobenzamide
CID 104578908
4-bromo-N-[6-(4-cyanoanilino)-3-pyridinyl]benzamide
CID 113022865
4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
CID 68638789
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
4-cyano-N-(2,6-dichloro-3-pyridinyl)benzamide
CID 89406457
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid (CID 71286319) is 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid is N#Cc1ccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid?
The InChIKey is ATISNJJHYZAYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O3/c19-13-5-3-12(4-6-13)17(24)22-15-10-21-23(16(15)18(25)26)14-7-1-11(9-20)2-8-14/h1-8,10H,(H,22,24)(H,25,26).
What are the key properties of 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid?
4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid has a molecular weight of 411.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]-1-(4-cyanophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 71286319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).