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

C18H10BrClF3N3O3 — CID 69152241

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(Nc1c(Br)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H10BrClF3N3O3/c19-13-14(17(28)29)25-26(10-5-3-4-9(8-10)18(21,22)23)15(13)24-16(27)11-6-1-2-7-12(11)20/h1-8H,(H,24,27)(H,28,29)
InChIKeyBGCLJVCWBFWEPU-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.26
Rot. Bonds4

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

4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 69152241) has the molecular formula C18H10BrClF3N3O3 and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID69152241
Molecular FormulaC18H10BrClF3N3O3
Molecular Weight488.65 g/mol
Exact Mass486.95
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(Nc1c(Br)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H10BrClF3N3O3/c19-13-14(17(28)29)25-26(10-5-3-4-9(8-10)18(21,22)23)15(13)24-16(27)11-6-1-2-7-12(11)20/h1-8H,(H,24,27)(H,28,29)
InChIKeyBGCLJVCWBFWEPU-UHFFFAOYSA-N
XLogP5.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.26
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-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 69152241) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is O=C(Nc1c(Br)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is BGCLJVCWBFWEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClF3N3O3/c19-13-14(17(28)29)25-26(10-5-3-4-9(8-10)18(21,22)23)15(13)24-16(27)11-6-1-2-7-12(11)20/h1-8H,(H,24,27)(H,28,29).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 488.65 g/mol, XLogP of 5.26, 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-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 69152241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).