5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid

C13H10N2O3 — CID 82377950

IUPAC5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1cc2ccccc2o1
InChIInChI=1S/C13H10N2O3/c16-13(17)10-7-14-15-11(10)6-9-5-8-3-1-2-4-12(8)18-9/h1-5,7H,6H2,(H,14,15)(H,16,17)
InChIKeyQYJDJIKGCGPBKN-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.44
Rot. Bonds3

About 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid

5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82377950) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82377950
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1cc2ccccc2o1
InChIInChI=1S/C13H10N2O3/c16-13(17)10-7-14-15-11(10)6-9-5-8-3-1-2-4-12(8)18-9/h1-5,7H,6H2,(H,14,15)(H,16,17)
InChIKeyQYJDJIKGCGPBKN-UHFFFAOYSA-N
XLogP2.44
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 87018608
(5-amino-1H-pyrazol-4-yl)-(1-benzofuran-2-yl)methanone
CID 114725427
1-(1-benzofuran-2-ylmethyl)pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 154658516
2-oxochromene-3-carboxylic acid
CID 161011590
(2Z)-2-hydroxyiminochromene-3-carboxylic acid
CID 97302642
5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
CID 82598112
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
CID 156725408
CID 156725408
5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
CID 115109503
5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid
CID 117217765
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 23146405
1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 126771835

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid (CID 82377950) is 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1Cc1cc2ccccc2o1.
What is the InChIKey of 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is QYJDJIKGCGPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(17)10-7-14-15-11(10)6-9-5-8-3-1-2-4-12(8)18-9/h1-5,7H,6H2,(H,14,15)(H,16,17).
What are the key properties of 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid?
5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).