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

C13H11F3N2O2 — CID 82528037

IUPAC2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-9(6-12(19)20)7-17-18(8)11-5-3-2-4-10(11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyVEMBXBRGYFRABY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.83
Rot. Bonds3

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

2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (PubChem CID 82528037) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
PubChem CID82528037
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-9(6-12(19)20)7-17-18(8)11-5-3-2-4-10(11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyVEMBXBRGYFRABY-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (CID 82528037) is 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)cnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is VEMBXBRGYFRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-9(6-12(19)20)7-17-18(8)11-5-3-2-4-10(11)13(14,15)16/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 284.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 82528037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).