4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid

C9H5F3N2O3 — CID 175338052

IUPAC4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1cc(-c2ccoc2)c(C(F)(F)F)n1
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)7-6(5-1-2-17-4-5)3-14(13-7)8(15)16/h1-4H,(H,15,16)
InChIKeyQQJDUHOUIHPKSP-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.69
Rot. Bonds1

About 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid

4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid (PubChem CID 175338052) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid
PubChem CID175338052
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Name4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1cc(-c2ccoc2)c(C(F)(F)F)n1
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)7-6(5-1-2-17-4-5)3-14(13-7)8(15)16/h1-4H,(H,15,16)
InChIKeyQQJDUHOUIHPKSP-UHFFFAOYSA-N
XLogP2.69
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The IUPAC name of 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid (CID 175338052) is 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The canonical SMILES for 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid is O=C(O)n1cc(-c2ccoc2)c(C(F)(F)F)n1.
What is the InChIKey of 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid?
The InChIKey is QQJDUHOUIHPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c10-9(11,12)7-6(5-1-2-17-4-5)3-14(13-7)8(15)16/h1-4H,(H,15,16).
What are the key properties of 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid?
4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid has a molecular weight of 246.14 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 175338052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).