3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid

C13H10N2O3 — CID 117357206

IUPAC3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2o1
InChIInChI=1S/C13H10N2O3/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyXNNOBWIUPUITAL-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.83
Rot. Bonds2

About 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid

3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117357206) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117357206
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2o1
InChIInChI=1S/C13H10N2O3/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyXNNOBWIUPUITAL-UHFFFAOYSA-N
XLogP2.83
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117449866
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(2,5-dimethylfuran-3-yl)-1H-pyrazole-5-carboxylic acid
CID 64592995
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
5-(2-methyl-1-benzofuran-6-yl)-1H-pyrazol-3-amine
CID 117304019
3-(3-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82387523
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid (CID 117357206) is 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid is Cc1cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2o1.
What is the InChIKey of 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XNNOBWIUPUITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-7-4-9-3-2-8(5-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid?
3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117357206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).