2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid

C25H20BrClN2O5 — CID 110077468

IUPAC2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3cc(Br)ccc3OCC(=O)O)nn2-c2cccc(Cl)c2)c1OC
InChIInChI=1S/C25H20BrClN2O5/c1-32-23-8-4-7-18(25(23)33-2)21-13-20(28-29(21)17-6-3-5-16(27)12-17)19-11-15(26)9-10-22(19)34-14-24(30)31/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyJJTHNDDBWVVPME-UHFFFAOYSA-N
MW543.80 g/mol
LogP6.10
Rot. Bonds8

About 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid

2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid (PubChem CID 110077468) has the molecular formula C25H20BrClN2O5 and a molecular weight of 543.80 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid
PubChem CID110077468
Molecular FormulaC25H20BrClN2O5
Molecular Weight543.80 g/mol
Exact Mass542.02
IUPAC Name2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3cc(Br)ccc3OCC(=O)O)nn2-c2cccc(Cl)c2)c1OC
InChIInChI=1S/C25H20BrClN2O5/c1-32-23-8-4-7-18(25(23)33-2)21-13-20(28-29(21)17-6-3-5-16(27)12-17)19-11-15(26)9-10-22(19)34-14-24(30)31/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyJJTHNDDBWVVPME-UHFFFAOYSA-N
XLogP6.10
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]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

Related Compounds

2-[4-bromo-2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-6-methoxyphenoxy]acetic acid
CID 110161519
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077454
2-[4-bromo-2-[1-(3-chlorophenyl)pyrazole-3-carbonyl]phenoxy]acetic acid
CID 142776911
2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
CID 110077342
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 129458823
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 155988289
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71568812
4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 131974559
2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 110077379
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
CID 129455672

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid (CID 110077468) is 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid is COc1cccc(-c2cc(-c3cc(Br)ccc3OCC(=O)O)nn2-c2cccc(Cl)c2)c1OC.
What is the InChIKey of 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is JJTHNDDBWVVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O5/c1-32-23-8-4-7-18(25(23)33-2)21-13-20(28-29(21)17-6-3-5-16(27)12-17)19-11-15(26)9-10-22(19)34-14-24(30)31/h3-13H,14H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 543.80 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 110077468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).