3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid

C11H7F3N2O2 — CID 118395404

IUPAC3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-2-1-6(10(17)18)5-7(8)9-3-4-15-16-9/h1-5H,(H,15,16)(H,17,18)
InChIKeyFGIOZPVAXMTRBU-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.79
Rot. Bonds2

About 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid

3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 118395404) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID118395404
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-2-1-6(10(17)18)5-7(8)9-3-4-15-16-9/h1-5H,(H,15,16)(H,17,18)
InChIKeyFGIOZPVAXMTRBU-UHFFFAOYSA-N
XLogP2.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid (CID 118395404) is 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(-c2ccn[nH]2)c1.
What is the InChIKey of 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is FGIOZPVAXMTRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)8-2-1-6(10(17)18)5-7(8)9-3-4-15-16-9/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid?
3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 256.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).