4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid

C18H11BrN4O3 — CID 71286314

IUPAC4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C18H11BrN4O3/c19-13-6-4-12(5-7-13)17(24)22-15-10-21-23(16(15)18(25)26)14-3-1-2-11(8-14)9-20/h1-8,10H,(H,22,24)(H,25,26)
InChIKeyMHAIZSYFBUQPHM-UHFFFAOYSA-N
MW411.22 g/mol
LogP3.46
Rot. Bonds4

About 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid

4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid (PubChem CID 71286314) has the molecular formula C18H11BrN4O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid
PubChem CID71286314
Molecular FormulaC18H11BrN4O3
Molecular Weight411.22 g/mol
Exact Mass410.00
IUPAC Name4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C18H11BrN4O3/c19-13-6-4-12(5-7-13)17(24)22-15-10-21-23(16(15)18(25)26)14-3-1-2-11(8-14)9-20/h1-8,10H,(H,22,24)(H,25,26)
InChIKeyMHAIZSYFBUQPHM-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-(4-cyanophenyl)pyrazole-5-carboxylic acid
CID 71286319
1-(4-bromophenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
CID 59608735
1-(3,4-dimethylphenyl)-4-[(4-fluorobenzoyl)amino]pyrazole-5-carboxylic acid
CID 59608739
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
3-cyano-N-(1,5-dimethylpyrazol-4-yl)benzamide
CID 19399761
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
1-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090975

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid (CID 71286314) is 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid is N#Cc1cccc(-n2ncc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)c1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid?
The InChIKey is MHAIZSYFBUQPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O3/c19-13-6-4-12(5-7-13)17(24)22-15-10-21-23(16(15)18(25)26)14-3-1-2-11(8-14)9-20/h1-8,10H,(H,22,24)(H,25,26).
What are the key properties of 4-[(4-bromobenzoyl)amino]-1-(3-cyanophenyl)pyrazole-5-carboxylic acid?
4-[(4-bromobenzoyl)amino]-1-(3-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-(3-cyanophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 71286314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).