5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

C16H18N2O3 — CID 167857595

IUPAC5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1nn(C(C)C)cc1-c1ccc2c(c1)CC(C(=O)O)O2
InChIInChI=1S/C16H18N2O3/c1-9(2)18-8-13(10(3)17-18)11-4-5-14-12(6-11)7-15(21-14)16(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,19,20)
InChIKeyVQFQEJKRPWHTME-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.83
Rot. Bonds3

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

5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 167857595) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID167857595
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1nn(C(C)C)cc1-c1ccc2c(c1)CC(C(=O)O)O2
InChIInChI=1S/C16H18N2O3/c1-9(2)18-8-13(10(3)17-18)11-4-5-14-12(6-11)7-15(21-14)16(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,19,20)
InChIKeyVQFQEJKRPWHTME-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 167857595) is 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is Cc1nn(C(C)C)cc1-c1ccc2c(c1)CC(C(=O)O)O2.
What is the InChIKey of 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is VQFQEJKRPWHTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(2)18-8-13(10(3)17-18)11-4-5-14-12(6-11)7-15(21-14)16(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,19,20).
What are the key properties of 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167857595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).