3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate

C21H24N2O6 — CID 12786596

IUPAC3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1nc(COC(=O)Oc2ccccc2)c2c1CC(C)CC2=O
InChIInChI=1S/C21H24N2O6/c1-14-11-18-20(19(25)12-14)17(22-23(18)9-6-10-27-15(2)24)13-28-21(26)29-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyGPKIFYPFRJZRPM-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.32
Rot. Bonds7

About 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate

3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate (PubChem CID 12786596) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate
PubChem CID12786596
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1nc(COC(=O)Oc2ccccc2)c2c1CC(C)CC2=O
InChIInChI=1S/C21H24N2O6/c1-14-11-18-20(19(25)12-14)17(22-23(18)9-6-10-27-15(2)24)13-28-21(26)29-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyGPKIFYPFRJZRPM-UHFFFAOYSA-N
XLogP3.32
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate 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 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate?
The IUPAC name of 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate (CID 12786596) is 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate.
What is the SMILES notation for 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate?
The canonical SMILES for 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate is CC(=O)OCCCn1nc(COC(=O)Oc2ccccc2)c2c1CC(C)CC2=O.
What is the InChIKey of 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate?
The InChIKey is GPKIFYPFRJZRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14-11-18-20(19(25)12-14)17(22-23(18)9-6-10-27-15(2)24)13-28-21(26)29-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13H2,1-2H3.
What are the key properties of 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate?
3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate has a molecular weight of 400.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-4-oxo-3-(phenoxycarbonyloxymethyl)-6,7-dihydro-5H-indazol-1-yl]propyl acetate is sourced from PubChem (CID 12786596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).