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

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 19587425
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide
CID 142930254
ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
CID 90451225
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
3,5-bis(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 17025672
4-[1-[(4-chlorophenyl)methyl]-5-methyl-6-oxopyridazin-3-yl]-N-methylbenzamide
CID 145260272
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503
3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 91871341

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).