4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid

C24H16ClF3N2O3 — CID 59240130

IUPAC4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-18(13-22(29-30)24(26,27)28)14-33-19-11-9-16(10-12-19)15-5-7-17(8-6-15)23(31)32/h1-13H,14H2,(H,31,32)
InChIKeyUOEFKHOVGSGLQH-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.49
Rot. Bonds6

About 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid

4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (PubChem CID 59240130) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
PubChem CID59240130
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-18(13-22(29-30)24(26,27)28)14-33-19-11-9-16(10-12-19)15-5-7-17(8-6-15)23(31)32/h1-13H,14H2,(H,31,32)
InChIKeyUOEFKHOVGSGLQH-UHFFFAOYSA-N
XLogP6.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
5-(4-Phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047008
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311427
1-(3-Chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 24271184
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311426
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid
CID 44311661
1-Phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
CID 127047004
2-[[4-(4-Chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
CID 11698710
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
3-[4-[[5-Chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 10458518
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid (CID 59240130) is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The InChIKey is UOEFKHOVGSGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-18(13-22(29-30)24(26,27)28)14-33-19-11-9-16(10-12-19)15-5-7-17(8-6-15)23(31)32/h1-13H,14H2,(H,31,32).
What are the key properties of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid?
4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid has a molecular weight of 472.85 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 59240130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).