3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C12H9F3N2O2 — CID 62120446

IUPAC3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O2/c1-7-6-8(11(18)19)2-3-9(7)17-5-4-10(16-17)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyQQQLNLGVSJZDBI-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.90
Rot. Bonds2

About 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 62120446) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID62120446
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O2/c1-7-6-8(11(18)19)2-3-9(7)17-5-4-10(16-17)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyQQQLNLGVSJZDBI-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 62120446) is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is QQQLNLGVSJZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-6-8(11(18)19)2-3-9(7)17-5-4-10(16-17)12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 270.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 62120446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).