1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one

C27H35ClN6O — CID 160593986

About 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one

1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one (PubChem CID 160593986) has the molecular formula C27H35ClN6O and a molecular weight of 495.07 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
• PubChem CID: 160593986
• Molecular Formula: C27H35ClN6O
• Molecular Weight: 495.07 g/mol
• Exact Mass: 494.26
• IUPAC Name: 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
• SMILES: Cc1nnc(N2CCCC(C(=O)CCCCN3CCCC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
• InChI: InChI=1S/C27H35ClN6O/c1-19-25-20(2)34(23-12-10-22(28)11-13-23)31-26(25)27(30-29-19)33-17-7-8-21(18-33)24(35)9-3-4-14-32-15-5-6-16-32/h10-13,21H,3-9,14-18H2,1-2H3
• InChIKey: RDJTUBKSZWPVPU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.07
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one?

The IUPAC name of 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one (CID 160593986) is 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one.

What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one?

The canonical SMILES for 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one is Cc1nnc(N2CCCC(C(=O)CCCCN3CCCC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12.

What is the InChIKey of 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one?

The InChIKey is RDJTUBKSZWPVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O/c1-19-25-20(2)34(23-12-10-22(28)11-13-23)31-26(25)27(30-29-19)33-17-7-8-21(18-33)24(35)9-3-4-14-32-15-5-6-16-32/h10-13,21H,3-9,14-18H2,1-2H3.

What are the key properties of 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one?

1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one has a molecular weight of 495.07 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 160593986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).