1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C11H7F3N2O2 — CID 23076391

IUPAC1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-6-7(5-15-16)10(17)18/h1-6H,(H,17,18)
InChIKeyLVXUGHWZJOBYDX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 23076391) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID23076391
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-6-7(5-15-16)10(17)18/h1-6H,(H,17,18)
InChIKeyLVXUGHWZJOBYDX-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-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 23076391) is 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is LVXUGHWZJOBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-6-7(5-15-16)10(17)18/h1-6H,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-[4-(trifluoromethyl)phenyl]pyrazole-4-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-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 23076391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).