5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

C13H11F3N2O2 — CID 71449922

IUPAC5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyKPURGRGMWDYDSF-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.03
Rot. Bonds3

About 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71449922) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71449922
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyKPURGRGMWDYDSF-UHFFFAOYSA-N
XLogP3.03
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (CID 71449922) is 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is KPURGRGMWDYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71449922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).