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

C24H31ClN6O2 — CID 20920389

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
InChIInChI=1S/C24H31ClN6O2/c1-4-33-15-5-12-26-24(32)18-10-13-30(14-11-18)23-22-21(16(2)27-28-23)17(3)31(29-22)20-8-6-19(25)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3,(H,26,32)
InChIKeyWGUQEKCYCVUZQY-UHFFFAOYSA-N
MW471.01 g/mol
LogP3.84
Rot. Bonds8

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

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 20920389) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID20920389
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
InChIInChI=1S/C24H31ClN6O2/c1-4-33-15-5-12-26-24(32)18-10-13-30(14-11-18)23-22-21(16(2)27-28-23)17(3)31(29-22)20-8-6-19(25)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3,(H,26,32)
InChIKeyWGUQEKCYCVUZQY-UHFFFAOYSA-N
XLogP3.84
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 20920389) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is WGUQEKCYCVUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-4-33-15-5-12-26-24(32)18-10-13-30(14-11-18)23-22-21(16(2)27-28-23)17(3)31(29-22)20-8-6-19(25)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3,(H,26,32).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 471.01 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20920389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).