3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C16H19ClN4O — CID 22732906

IUPAC3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1
InChIInChI=1S/C16H19ClN4O/c1-9-7-10-14(11(22)8-9)15(16(2,3)4)20-21(10)13-6-5-12(17)18-19-13/h5-6,9H,7-8H2,1-4H3
InChIKeyMVBZLHFMADPEPB-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.38
Rot. Bonds1

About 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 22732906) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID22732906
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1
InChIInChI=1S/C16H19ClN4O/c1-9-7-10-14(11(22)8-9)15(16(2,3)4)20-21(10)13-6-5-12(17)18-19-13/h5-6,9H,7-8H2,1-4H3
InChIKeyMVBZLHFMADPEPB-UHFFFAOYSA-N
XLogP3.38
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one 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-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 22732906) is 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1.
What is the InChIKey of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is MVBZLHFMADPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-9-7-10-14(11(22)8-9)15(16(2,3)4)20-21(10)13-6-5-12(17)18-19-13/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 318.81 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 22732906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).