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

C14H12N2O3 — CID 115109556

IUPAC1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc2cc(-c3c(C(=O)O)cnn3C)oc2c1
InChIInChI=1S/C14H12N2O3/c1-8-3-4-9-6-12(19-11(9)5-8)13-10(14(17)18)7-15-16(13)2/h3-7H,1-2H3,(H,17,18)
InChIKeyWWHOBFIGEOXYEJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.84
Rot. Bonds2

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

1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid (PubChem CID 115109556) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid
PubChem CID115109556
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc2cc(-c3c(C(=O)O)cnn3C)oc2c1
InChIInChI=1S/C14H12N2O3/c1-8-3-4-9-6-12(19-11(9)5-8)13-10(14(17)18)7-15-16(13)2/h3-7H,1-2H3,(H,17,18)
InChIKeyWWHOBFIGEOXYEJ-UHFFFAOYSA-N
XLogP2.84
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
CID 115109545
2-(6-methyl-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 115113829
5-(1,6-dimethylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 115108884
1-methyl-5-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82294230
1-methyl-5-(2-methylpyrazol-3-yl)pyrazole-4-carboxylic acid
CID 130678199
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463
5-(furan-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 130711914
(4-amino-5-methylpyrazol-1-yl)-(6-methyl-1-benzofuran-2-yl)methanone
CID 112521663
5-(6-hydroxy-1-methylindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 136986454
1-(6-methyl-1-benzofuran-2-yl)ethanone
CID 159473013
5-(6-hydroxy-1H-indol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 136986451
5-(6-fluoro-1-methylindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 115109340

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid (CID 115109556) is 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid is Cc1ccc2cc(-c3c(C(=O)O)cnn3C)oc2c1.
What is the InChIKey of 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is WWHOBFIGEOXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-8-3-4-9-6-12(19-11(9)5-8)13-10(14(17)18)7-15-16(13)2/h3-7H,1-2H3,(H,17,18).
What are the key properties of 1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid?
1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.84, 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-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 115109556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).