4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid

C32H31F3N2O4 — CID 91362341

IUPAC4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid
SMILESCCCC(=O)Oc1ccc(-c2c(CC)c(-c3ccc(CCCC(=O)O)cc3)nn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O4/c1-3-8-29(40)41-24-19-17-23(18-20-24)31-25(4-2)30(22-15-13-21(14-16-22)9-7-12-28(38)39)36-37(31)27-11-6-5-10-26(27)32(33,34)35/h5-6,10-11,13-20H,3-4,7-9,12H2,1-2H3,(H,38,39)
InChIKeyFJNUJXLNJDWKTI-UHFFFAOYSA-N
MW564.60 g/mol
LogP7.90
Rot. Bonds11

About 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid

4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid (PubChem CID 91362341) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid
PubChem CID91362341
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Name4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid
SMILESCCCC(=O)Oc1ccc(-c2c(CC)c(-c3ccc(CCCC(=O)O)cc3)nn2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O4/c1-3-8-29(40)41-24-19-17-23(18-20-24)31-25(4-2)30(22-15-13-21(14-16-22)9-7-12-28(38)39)36-37(31)27-11-6-5-10-26(27)32(33,34)35/h5-6,10-11,13-20H,3-4,7-9,12H2,1-2H3,(H,38,39)
InChIKeyFJNUJXLNJDWKTI-UHFFFAOYSA-N
XLogP7.90
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic 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-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid (CID 91362341) is 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid is CCCC(=O)Oc1ccc(-c2c(CC)c(-c3ccc(CCCC(=O)O)cc3)nn2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid?
The InChIKey is FJNUJXLNJDWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-3-8-29(40)41-24-19-17-23(18-20-24)31-25(4-2)30(22-15-13-21(14-16-22)9-7-12-28(38)39)36-37(31)27-11-6-5-10-26(27)32(33,34)35/h5-6,10-11,13-20H,3-4,7-9,12H2,1-2H3,(H,38,39).
What are the key properties of 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid?
4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid has a molecular weight of 564.60 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 91362341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).