2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid

C14H20N2O4 — CID 146246627

IUPAC2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid
SMILESCOC(=O)CCn1cc2c(n1)C(C)(C)CC(C(=O)O)C2
InChIInChI=1S/C14H20N2O4/c1-14(2)7-9(13(18)19)6-10-8-16(15-12(10)14)5-4-11(17)20-3/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyBQAIFJWTMNSBLJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.37
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid

2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid (PubChem CID 146246627) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid
PubChem CID146246627
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid
SMILESCOC(=O)CCn1cc2c(n1)C(C)(C)CC(C(=O)O)C2
InChIInChI=1S/C14H20N2O4/c1-14(2)7-9(13(18)19)6-10-8-16(15-12(10)14)5-4-11(17)20-3/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyBQAIFJWTMNSBLJ-UHFFFAOYSA-N
XLogP1.37
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-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)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid (CID 146246627) is 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid is COC(=O)CCn1cc2c(n1)C(C)(C)CC(C(=O)O)C2.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid?
The InChIKey is BQAIFJWTMNSBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2)7-9(13(18)19)6-10-8-16(15-12(10)14)5-4-11(17)20-3/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.37, 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)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid is sourced from PubChem (CID 146246627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).