2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid

C12H16N2O4 — CID 146250454

IUPAC2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCOC(=O)CCn1cc2c(n1)CC(C(=O)O)CC2
InChIInChI=1S/C12H16N2O4/c1-18-11(15)4-5-14-7-9-3-2-8(12(16)17)6-10(9)13-14/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyXWNAOBYQWMVNEC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.64
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid

2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid (PubChem CID 146250454) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid
PubChem CID146250454
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCOC(=O)CCn1cc2c(n1)CC(C(=O)O)CC2
InChIInChI=1S/C12H16N2O4/c1-18-11(15)4-5-14-7-9-3-2-8(12(16)17)6-10(9)13-14/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyXWNAOBYQWMVNEC-UHFFFAOYSA-N
XLogP0.64
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-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 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid (CID 146250454) is 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid is COC(=O)CCn1cc2c(n1)CC(C(=O)O)CC2.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The InChIKey is XWNAOBYQWMVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-11(15)4-5-14-7-9-3-2-8(12(16)17)6-10(9)13-14/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazole-6-carboxylic acid is sourced from PubChem (CID 146250454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).