4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid

C24H17BrCl2N2O2 — CID 68622745

IUPAC4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1cc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C24H17BrCl2N2O2/c1-14-8-15(2-7-21(14)24(30)31)13-29-23(16-3-5-18(25)6-4-16)12-22(28-29)17-9-19(26)11-20(27)10-17/h2-12H,13H2,1H3,(H,30,31)
InChIKeyDMGCYURZUOUFHO-UHFFFAOYSA-N
MW516.22 g/mol
LogP7.34
Rot. Bonds5

About 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid

4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid (PubChem CID 68622745) has the molecular formula C24H17BrCl2N2O2 and a molecular weight of 516.22 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid
PubChem CID68622745
Molecular FormulaC24H17BrCl2N2O2
Molecular Weight516.22 g/mol
Exact Mass513.99
IUPAC Name4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1cc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C24H17BrCl2N2O2/c1-14-8-15(2-7-21(14)24(30)31)13-29-23(16-3-5-18(25)6-4-16)12-22(28-29)17-9-19(26)11-20(27)10-17/h2-12H,13H2,1H3,(H,30,31)
InChIKeyDMGCYURZUOUFHO-UHFFFAOYSA-N
XLogP7.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.22
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic 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 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid (CID 68622745) is 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid is Cc1cc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(Br)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid?
The InChIKey is DMGCYURZUOUFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O2/c1-14-8-15(2-7-21(14)24(30)31)13-29-23(16-3-5-18(25)6-4-16)12-22(28-29)17-9-19(26)11-20(27)10-17/h2-12H,13H2,1H3,(H,30,31).
What are the key properties of 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid?
4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid has a molecular weight of 516.22 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 68622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).