2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H19F3N2O2 — CID 58071838

IUPAC2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H19F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h5-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyFLMRYOWZSXTBNQ-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.59
Rot. Bonds4

About 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071838) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071838
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H19F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h5-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyFLMRYOWZSXTBNQ-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic 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-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071838) is 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is FLMRYOWZSXTBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h5-12H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 412.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).