1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H7F3N2O3 — CID 134610277

IUPAC1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3occc23)c1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)11-8(12(19)20)6-17-18(11)9-2-1-3-10-7(9)4-5-21-10/h1-6H,(H,19,20)
InChIKeyQIJPFHWKWNXMKS-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.34
Rot. Bonds2

About 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 134610277) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID134610277
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3occc23)c1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)11-8(12(19)20)6-17-18(11)9-2-1-3-10-7(9)4-5-21-10/h1-6H,(H,19,20)
InChIKeyQIJPFHWKWNXMKS-UHFFFAOYSA-N
XLogP3.34
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176640651
1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658745
1-furo[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-(2-methylfuro[3,2-b]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 160517293
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330
1-[1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 135132187
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 134610277) is 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc3occc23)c1C(F)(F)F.
What is the InChIKey of 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QIJPFHWKWNXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)11-8(12(19)20)6-17-18(11)9-2-1-3-10-7(9)4-5-21-10/h1-6H,(H,19,20).
What are the key properties of 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 134610277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).