(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide

C26H36ClN7O — CID 92691707

About (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide (PubChem CID 92691707) has the molecular formula C26H36ClN7O and a molecular weight of 498.08 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
• PubChem CID: 92691707
• Molecular Formula: C26H36ClN7O
• Molecular Weight: 498.08 g/mol
• Exact Mass: 497.27
• IUPAC Name: (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
• SMILES: CCN(CC)CCCNC(=O)[C@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1
• InChI: InChI=1S/C26H36ClN7O/c1-5-32(6-2)15-8-14-28-26(35)20-9-7-16-33(17-20)25-24-23(18(3)29-30-25)19(4)34(31-24)22-12-10-21(27)11-13-22/h10-13,20H,5-9,14-17H2,1-4H3,(H,28,35)/t20-/m0/s1
• InChIKey: ZMVMKVLOYDKCTI-FQEVSTJZSA-N
• XLogP: 4.15
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.08
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide (CID 92691707) is (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide is CCN(CC)CCCNC(=O)[C@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1.

What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?

The InChIKey is ZMVMKVLOYDKCTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36ClN7O/c1-5-32(6-2)15-8-14-28-26(35)20-9-7-16-33(17-20)25-24-23(18(3)29-30-25)19(4)34(31-24)22-12-10-21(27)11-13-22/h10-13,20H,5-9,14-17H2,1-4H3,(H,28,35)/t20-/m0/s1.

What are the key properties of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?

(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide has a molecular weight of 498.08 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92691707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).