5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

C14H11F3N2O3 — CID 22268040

IUPAC5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2OC(F)(F)F)c1C1CC1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-11-4-2-1-3-10(11)19-12(8-5-6-8)9(7-18-19)13(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyAJTJJAQIYYOUAV-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.35
Rot. Bonds4

About 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 22268040) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID22268040
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2OC(F)(F)F)c1C1CC1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-11-4-2-1-3-10(11)19-12(8-5-6-8)9(7-18-19)13(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyAJTJJAQIYYOUAV-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 22268040) is 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2OC(F)(F)F)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is AJTJJAQIYYOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)22-11-4-2-1-3-10(11)19-12(8-5-6-8)9(7-18-19)13(20)21/h1-4,7-8H,5-6H2,(H,20,21).
What are the key properties of 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 22268040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).