5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

C15H16N2O3 — CID 139019059

IUPAC5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCCn1nc(C)cc1-c1ccc2c(c1)CC(C(=O)O)O2
InChIInChI=1S/C15H16N2O3/c1-3-17-12(6-9(2)16-17)10-4-5-13-11(7-10)8-14(20-13)15(18)19/h4-7,14H,3,8H2,1-2H3,(H,18,19)
InChIKeyKHWWSXILYCAJLC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.27
Rot. Bonds3

About 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 139019059) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID139019059
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCCn1nc(C)cc1-c1ccc2c(c1)CC(C(=O)O)O2
InChIInChI=1S/C15H16N2O3/c1-3-17-12(6-9(2)16-17)10-4-5-13-11(7-10)8-14(20-13)15(18)19/h4-7,14H,3,8H2,1-2H3,(H,18,19)
InChIKeyKHWWSXILYCAJLC-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 139019059) is 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is CCn1nc(C)cc1-c1ccc2c(c1)CC(C(=O)O)O2.
What is the InChIKey of 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is KHWWSXILYCAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-17-12(6-9(2)16-17)10-4-5-13-11(7-10)8-14(20-13)15(18)19/h4-7,14H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 139019059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).