2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

C18H12BrClN2O4 — CID 11704767

IUPAC2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12BrClN2O4/c19-12-1-6-16(26-10-17(23)24)15(7-12)18(25)11-8-21-22(9-11)14-4-2-13(20)3-5-14/h1-9H,10H2,(H,23,24)
InChIKeyBFDKWNZBUIDXIV-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (PubChem CID 11704767) has the molecular formula C18H12BrClN2O4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
PubChem CID11704767
Molecular FormulaC18H12BrClN2O4
Molecular Weight435.66 g/mol
Exact Mass433.97
IUPAC Name2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12BrClN2O4/c19-12-1-6-16(26-10-17(23)24)15(7-12)18(25)11-8-21-22(9-11)14-4-2-13(20)3-5-14/h1-9H,10H2,(H,23,24)
InChIKeyBFDKWNZBUIDXIV-UHFFFAOYSA-N
XLogP3.98
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (CID 11704767) is 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The InChIKey is BFDKWNZBUIDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O4/c19-12-1-6-16(26-10-17(23)24)15(7-12)18(25)11-8-21-22(9-11)14-4-2-13(20)3-5-14/h1-9H,10H2,(H,23,24).
What are the key properties of 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid has a molecular weight of 435.66 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 11704767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).