6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one

C20H27N3O — CID 56824080

IUPAC6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1
InChIInChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyDRNINDXJNISGAS-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.64
Rot. Bonds3

About 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one (PubChem CID 56824080) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
PubChem CID56824080
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1
InChIInChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyDRNINDXJNISGAS-UHFFFAOYSA-N
XLogP3.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-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 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one (CID 56824080) is 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one is Cc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1.
What is the InChIKey of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The InChIKey is DRNINDXJNISGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3.
What are the key properties of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one has a molecular weight of 325.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 56824080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).