3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid

C13H11F3N2O3 — CID 146456997

IUPAC3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid
SMILESCn1cc(-c2cc(CO)cc(C(=O)O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O3/c1-18-5-10(11(17-18)13(14,15)16)8-2-7(6-19)3-9(4-8)12(20)21/h2-5,19H,6H2,1H3,(H,20,21)
InChIKeyPXDLCEQRTUGPFO-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.30
Rot. Bonds3

About 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid

3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid (PubChem CID 146456997) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid
PubChem CID146456997
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid
SMILESCn1cc(-c2cc(CO)cc(C(=O)O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O3/c1-18-5-10(11(17-18)13(14,15)16)8-2-7(6-19)3-9(4-8)12(20)21/h2-5,19H,6H2,1H3,(H,20,21)
InChIKeyPXDLCEQRTUGPFO-UHFFFAOYSA-N
XLogP2.30
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid (CID 146456997) is 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid is Cn1cc(-c2cc(CO)cc(C(=O)O)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid?
The InChIKey is PXDLCEQRTUGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-18-5-10(11(17-18)13(14,15)16)8-2-7(6-19)3-9(4-8)12(20)21/h2-5,19H,6H2,1H3,(H,20,21).
What are the key properties of 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid?
3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 146456997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).