3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid

C13H12N2O3 — CID 117362233

IUPAC3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)[nH]n2)O1
InChIInChI=1S/C13H12N2O3/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-4,6-7H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJWVATNZEOWWKHN-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.10
Rot. Bonds2

About 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid

3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117362233) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117362233
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)[nH]n2)O1
InChIInChI=1S/C13H12N2O3/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-4,6-7H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJWVATNZEOWWKHN-UHFFFAOYSA-N
XLogP2.10
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-3,4-dihydro-2H-chromen-8-yl)-1H-pyrazole-5-carboxylic acid
CID 115003504
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
CID 117404430
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117435513
3-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117395889
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(2-cyclobutyloxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117465689
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 136997983
3-(1H-indol-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117326348
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117401126

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid (CID 117362233) is 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid is CC1Cc2c(cccc2-c2cc(C(=O)O)[nH]n2)O1.
What is the InChIKey of 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is JWVATNZEOWWKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(16)17)15-14-10/h2-4,6-7H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117362233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).