2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C16H17F3N2O3 — CID 118104990

IUPAC2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(-c2ccc(OC)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N2O3/c1-3-4-13(15(22)23)21-9-12(14(20-21)16(17,18)19)10-5-7-11(24-2)8-6-10/h5-9,13H,3-4H2,1-2H3,(H,22,23)
InChIKeyBCCSKRAYOLXFFF-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 118104990) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID118104990
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(-c2ccc(OC)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N2O3/c1-3-4-13(15(22)23)21-9-12(14(20-21)16(17,18)19)10-5-7-11(24-2)8-6-10/h5-9,13H,3-4H2,1-2H3,(H,22,23)
InChIKeyBCCSKRAYOLXFFF-UHFFFAOYSA-N
XLogP4.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic 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 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 118104990) is 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1cc(-c2ccc(OC)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is BCCSKRAYOLXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-3-4-13(15(22)23)21-9-12(14(20-21)16(17,18)19)10-5-7-11(24-2)8-6-10/h5-9,13H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 342.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 118104990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).