4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid

C12H9F3N2O2 — CID 171393077

IUPAC4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-17-10(4-5-16-17)8-3-2-7(11(18)19)6-9(8)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyZPSHLTOFICKQKZ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.80
Rot. Bonds2

About 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid

4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid (PubChem CID 171393077) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
PubChem CID171393077
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-17-10(4-5-16-17)8-3-2-7(11(18)19)6-9(8)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyZPSHLTOFICKQKZ-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid (CID 171393077) is 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid is Cn1nccc1-c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is ZPSHLTOFICKQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-17-10(4-5-16-17)8-3-2-7(11(18)19)6-9(8)12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid?
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 270.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171393077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).