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

C17H11F4N3O2 — CID 176915074

IUPAC2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3ccncc3)c(C(F)(F)F)n2)c1F
InChIInChI=1S/C17H11F4N3O2/c18-14-11(2-1-3-12(14)16(25)26)8-24-9-13(10-4-6-22-7-5-10)15(23-24)17(19,20)21/h1-7,9H,8H2,(H,25,26)
InChIKeyPEWGLJFKSVXWAZ-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.85
Rot. Bonds4

About 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 176915074) has the molecular formula C17H11F4N3O2 and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID176915074
Molecular FormulaC17H11F4N3O2
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC Name2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3ccncc3)c(C(F)(F)F)n2)c1F
InChIInChI=1S/C17H11F4N3O2/c18-14-11(2-1-3-12(14)16(25)26)8-24-9-13(10-4-6-22-7-5-10)15(23-24)17(19,20)21/h1-7,9H,8H2,(H,25,26)
InChIKeyPEWGLJFKSVXWAZ-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 107119607
methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
CID 176915082
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
2-[[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 156810321
5-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 22118910
2-fluoro-3-[(5-methylpyrazol-1-yl)methyl]benzoic acid
CID 107119619
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
CID 46316119
2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline
CID 87298685
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63272591
3-[1-(quinolin-8-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 110006229

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 176915074) is 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(-c3ccncc3)c(C(F)(F)F)n2)c1F.
What is the InChIKey of 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is PEWGLJFKSVXWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O2/c18-14-11(2-1-3-12(14)16(25)26)8-24-9-13(10-4-6-22-7-5-10)15(23-24)17(19,20)21/h1-7,9H,8H2,(H,25,26).
What are the key properties of 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 365.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 176915074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).