1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C11H9F3N2O2 — CID 86716958

IUPAC1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2C=CC=CC2)c1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H,17,18)
InChIKeyHYFXKKNZVVOLHQ-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.66
Rot. Bonds2

About 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 86716958) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID86716958
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2C=CC=CC2)c1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H,17,18)
InChIKeyHYFXKKNZVVOLHQ-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 86716958) is 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2C=CC=CC2)c1C(F)(F)F.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HYFXKKNZVVOLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H,17,18).
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 258.20 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 86716958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).