2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

C12H9F3N2O2 — CID 59239992

IUPAC2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(7-11(18)19)17(16-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyKOAYBXUZTYFDNK-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.52
Rot. Bonds3

About 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (PubChem CID 59239992) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
PubChem CID59239992
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(7-11(18)19)17(16-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyKOAYBXUZTYFDNK-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (CID 59239992) is 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The InChIKey is KOAYBXUZTYFDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(7-11(18)19)17(16-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid has a molecular weight of 270.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is sourced from PubChem (CID 59239992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).