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

C17H11F3N2O2 — CID 1486675

IUPAC3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)14-5-1-3-11(7-14)13-9-21-22(10-13)15-6-2-4-12(8-15)16(23)24/h1-10H,(H,23,24)
InChIKeyDNZWHNULRGEYBG-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.26
Rot. Bonds3

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

3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 1486675) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID1486675
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)14-5-1-3-11(7-14)13-9-21-22(10-13)15-6-2-4-12(8-15)16(23)24/h1-10H,(H,23,24)
InChIKeyDNZWHNULRGEYBG-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 1486675) is 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is DNZWHNULRGEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)14-5-1-3-11(7-14)13-9-21-22(10-13)15-6-2-4-12(8-15)16(23)24/h1-10H,(H,23,24).
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 332.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1486675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).