5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid

C13H10N2O3 — CID 117357211

IUPAC5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2occc2c1
InChIInChI=1S/C13H10N2O3/c1-15-11(7-10(14-15)13(16)17)8-2-3-12-9(6-8)4-5-18-12/h2-7H,1H3,(H,16,17)
InChIKeyKWFFMPCWGFLESJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.53
Rot. Bonds2

About 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid

5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117357211) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117357211
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2occc2c1
InChIInChI=1S/C13H10N2O3/c1-15-11(7-10(14-15)13(16)17)8-2-3-12-9(6-8)4-5-18-12/h2-7H,1H3,(H,16,17)
InChIKeyKWFFMPCWGFLESJ-UHFFFAOYSA-N
XLogP2.53
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-indazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357229
1-methyl-5-(2-oxo-1,3-benzoxathiol-5-yl)pyrazole-3-carboxylic acid
CID 117442125
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
CID 117395895
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-(2,3-dimethylbenzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117428884
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid (CID 117357211) is 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2occc2c1.
What is the InChIKey of 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KWFFMPCWGFLESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-15-11(7-10(14-15)13(16)17)8-2-3-12-9(6-8)4-5-18-12/h2-7H,1H3,(H,16,17).
What are the key properties of 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid?
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117357211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).