1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide

C24H30N6O3 — CID 20919953

IUPAC1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H30N6O3/c1-15-6-8-19(9-7-15)30-17(3)21-16(2)26-29(24(33)22(21)27-30)12-4-5-20(31)28-13-10-18(11-14-28)23(25)32/h6-9,18H,4-5,10-14H2,1-3H3,(H2,25,32)
InChIKeyYMKHRLFOUVSLLD-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide

1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide (PubChem CID 20919953) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide
PubChem CID20919953
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H30N6O3/c1-15-6-8-19(9-7-15)30-17(3)21-16(2)26-29(24(33)22(21)27-30)12-4-5-20(31)28-13-10-18(11-14-28)23(25)32/h6-9,18H,4-5,10-14H2,1-3H3,(H2,25,32)
InChIKeyYMKHRLFOUVSLLD-UHFFFAOYSA-N
XLogP2.01
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide (CID 20919953) is 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1.
What is the InChIKey of 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide?
The InChIKey is YMKHRLFOUVSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15-6-8-19(9-7-15)30-17(3)21-16(2)26-29(24(33)22(21)27-30)12-4-5-20(31)28-13-10-18(11-14-28)23(25)32/h6-9,18H,4-5,10-14H2,1-3H3,(H2,25,32).
What are the key properties of 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide?
1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 20919953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).