2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid

C12H9F3N2O2 — CID 82625606

IUPAC2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-6-17(7-10(18)19)16-11(9)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyZDBRQLFJFAOVLR-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds3

About 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 82625606) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID82625606
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-6-17(7-10(18)19)16-11(9)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyZDBRQLFJFAOVLR-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 82625606) is 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(F)(F)F)c(-c2ccccc2)n1.
What is the InChIKey of 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is ZDBRQLFJFAOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-6-17(7-10(18)19)16-11(9)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 270.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 82625606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).