1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid

C14H9F3N2O3 — CID 115109545

IUPAC1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C14H9F3N2O3/c1-19-12(9(6-18-19)13(20)21)11-4-7-2-3-8(14(15,16)17)5-10(7)22-11/h2-6H,1H3,(H,20,21)
InChIKeyXGABSYKQEMSATG-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.55
Rot. Bonds2

About 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid

1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid (PubChem CID 115109545) has the molecular formula C14H9F3N2O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
PubChem CID115109545
Molecular FormulaC14H9F3N2O3
Molecular Weight310.23 g/mol
Exact Mass310.06
IUPAC Name1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C14H9F3N2O3/c1-19-12(9(6-18-19)13(20)21)11-4-7-2-3-8(14(15,16)17)5-10(7)22-11/h2-6H,1H3,(H,20,21)
InChIKeyXGABSYKQEMSATG-UHFFFAOYSA-N
XLogP3.55
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-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

Related Compounds

1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid
CID 115109556
5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109859
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
1-methyl-5-(2-methylpyrazol-3-yl)pyrazole-4-carboxylic acid
CID 130678199
2-(5-formyl-1-methylpyrazol-4-yl)-4-(trifluoromethyl)benzoic acid
CID 89326336
[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 75383862
1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid
CID 136986407
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
5-(3,5-difluorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 154381214
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
CID 117218974
5-(6-fluoro-1-methylindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 115109340
3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
CID 117122377

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid (CID 115109545) is 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-c1cc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is XGABSYKQEMSATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3/c1-19-12(9(6-18-19)13(20)21)11-4-7-2-3-8(14(15,16)17)5-10(7)22-11/h2-6H,1H3,(H,20,21).
What are the key properties of 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid?
1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 310.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 115109545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).