3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid

C12H9F3N2O3 — CID 118392441

IUPAC3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
SMILESCn1ccc(-c2cc(C(=O)O)ccc2OC(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3/c1-17-5-4-9(16-17)8-6-7(11(18)19)2-3-10(8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyPJJBDUNABUYNPZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.68
Rot. Bonds3

About 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid

3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid (PubChem CID 118392441) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
PubChem CID118392441
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
SMILESCn1ccc(-c2cc(C(=O)O)ccc2OC(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3/c1-17-5-4-9(16-17)8-6-7(11(18)19)2-3-10(8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyPJJBDUNABUYNPZ-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid (CID 118392441) is 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid is Cn1ccc(-c2cc(C(=O)O)ccc2OC(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid?
The InChIKey is PJJBDUNABUYNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-17-5-4-9(16-17)8-6-7(11(18)19)2-3-10(8)20-12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid?
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118392441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).