4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid

C17H11F3N2O2 — CID 69345137

IUPAC4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-7-5-11(6-8-13)15-14(9-21-22-15)10-1-3-12(4-2-10)16(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyCGJFXFYHWAXGMY-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.46
Rot. Bonds3

About 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid

4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid (PubChem CID 69345137) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid
PubChem CID69345137
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-7-5-11(6-8-13)15-14(9-21-22-15)10-1-3-12(4-2-10)16(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyCGJFXFYHWAXGMY-UHFFFAOYSA-N
XLogP4.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid (CID 69345137) is 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid?
The InChIKey is CGJFXFYHWAXGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)13-7-5-11(6-8-13)15-14(9-21-22-15)10-1-3-12(4-2-10)16(23)24/h1-9H,(H,21,22)(H,23,24).
What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid?
4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid has a molecular weight of 332.28 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 69345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).