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

C24H16ClF3N2O3 — CID 67336714

IUPAC4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cn(-c4ccccc4Cl)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-13-18(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)
InChIKeyJPKPWKZSBZGHMW-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.49
Rot. Bonds6

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

4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 67336714) 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-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID67336714
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCc3cn(-c4ccccc4Cl)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-13-18(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)
InChIKeyJPKPWKZSBZGHMW-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid (CID 67336714) is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCc3cn(-c4ccccc4Cl)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is JPKPWKZSBZGHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-20-3-1-2-4-21(20)30-13-18(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-4-yl]methoxy]phenyl]benzoic acid?
4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-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-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 67336714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).