4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

C17H10BrClFN3O3 — CID 69152203

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(Nc1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C17H10BrClFN3O3/c18-13-14(17(25)26)22-23(10-7-5-9(20)6-8-10)15(13)21-16(24)11-3-1-2-4-12(11)19/h1-8H,(H,21,24)(H,25,26)
InChIKeyNUTVFZCYLQRVEY-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.38
Rot. Bonds4

About 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 69152203) has the molecular formula C17H10BrClFN3O3 and a molecular weight of 438.64 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
PubChem CID69152203
Molecular FormulaC17H10BrClFN3O3
Molecular Weight438.64 g/mol
Exact Mass436.96
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(Nc1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C17H10BrClFN3O3/c18-13-14(17(25)26)22-23(10-7-5-9(20)6-8-10)15(13)21-16(24)11-3-1-2-4-12(11)19/h1-8H,(H,21,24)(H,25,26)
InChIKeyNUTVFZCYLQRVEY-UHFFFAOYSA-N
XLogP4.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (CID 69152203) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is O=C(Nc1c(Br)c(C(=O)O)nn1-c1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is NUTVFZCYLQRVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFN3O3/c18-13-14(17(25)26)22-23(10-7-5-9(20)6-8-10)15(13)21-16(24)11-3-1-2-4-12(11)19/h1-8H,(H,21,24)(H,25,26).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 438.64 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 69152203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).