2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid

C18H12BrClN2O4 — CID 142776911

IUPAC2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H12BrClN2O4/c19-11-4-5-16(26-10-17(23)24)14(8-11)18(25)15-6-7-22(21-15)13-3-1-2-12(20)9-13/h1-9H,10H2,(H,23,24)
InChIKeyKLVSUYJUFQSINH-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid

2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid (PubChem CID 142776911) has the molecular formula C18H12BrClN2O4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid
PubChem CID142776911
Molecular FormulaC18H12BrClN2O4
Molecular Weight435.66 g/mol
Exact Mass433.97
IUPAC Name2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H12BrClN2O4/c19-11-4-5-16(26-10-17(23)24)14(8-11)18(25)15-6-7-22(21-15)13-3-1-2-12(20)9-13/h1-9H,10H2,(H,23,24)
InChIKeyKLVSUYJUFQSINH-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

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Related Compounds

2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077468
2-[4-bromo-2-[1-(2-chloro-6-methylphenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
CID 11510687
2-[2-(2-bromobenzoyl)-4-chlorophenoxy]acetic acid
CID 11653576
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546555
(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methanone
CID 43311306
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189144
2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid
CID 143142912
(4-methoxyphenyl)methyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546133
N-(5-carbamoyl-2-methoxyphenyl)-1-(3-chlorophenyl)pyrazole-3-carboxamide
CID 55924906
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
4-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229443

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid (CID 142776911) is 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C(=O)c1ccn(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid?
The InChIKey is KLVSUYJUFQSINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O4/c19-11-4-5-16(26-10-17(23)24)14(8-11)18(25)15-6-7-22(21-15)13-3-1-2-12(20)9-13/h1-9H,10H2,(H,23,24).
What are the key properties of 2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-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-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 142776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).