1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C11H7F3N2O2 — CID 14129354

IUPAC1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-5-4-9(15-16)10(17)18/h1-6H,(H,17,18)
InChIKeyLIRFWOMVRPXJJX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 14129354) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID14129354
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-5-4-9(15-16)10(17)18/h1-6H,(H,17,18)
InChIKeyLIRFWOMVRPXJJX-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 14129354) is 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is LIRFWOMVRPXJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-5-4-9(15-16)10(17)18/h1-6H,(H,17,18).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 14129354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).