3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one

C24H31N5O2 — CID 20919954

IUPAC3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C)CC4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H31N5O2/c1-16-7-9-20(10-8-16)29-19(4)22-18(3)25-28(24(31)23(22)26-29)13-5-6-21(30)27-14-11-17(2)12-15-27/h7-10,17H,5-6,11-15H2,1-4H3
InChIKeyQYQGQCRUZHCKFB-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.55
Rot. Bonds5

About 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one

3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 20919954) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one
PubChem CID20919954
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C)CC4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H31N5O2/c1-16-7-9-20(10-8-16)29-19(4)22-18(3)25-28(24(31)23(22)26-29)13-5-6-21(30)27-14-11-17(2)12-15-27/h7-10,17H,5-6,11-15H2,1-4H3
InChIKeyQYQGQCRUZHCKFB-UHFFFAOYSA-N
XLogP3.55
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one (CID 20919954) is 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C)CC4)nc(C)c3c2C)cc1.
What is the InChIKey of 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is QYQGQCRUZHCKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16-7-9-20(10-8-16)29-19(4)22-18(3)25-28(24(31)23(22)26-29)13-5-6-21(30)27-14-11-17(2)12-15-27/h7-10,17H,5-6,11-15H2,1-4H3.
What are the key properties of 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one?
3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 421.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 20919954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).