6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

C28H27N9O2 — CID 162773684

About 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (PubChem CID 162773684) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
• PubChem CID: 162773684
• Molecular Formula: C28H27N9O2
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.23
• IUPAC Name: 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
• SMILES: [C-]#[N+]c1ccc(Nc2cc3c(cn2)c(-c2cnn(C)c2)nn3C2CCC(Oc3ccc(=O)n(C)n3)CC2)cc1
• InChI: InChI=1S/C28H27N9O2/c1-29-19-4-6-20(7-5-19)32-25-14-24-23(16-30-25)28(18-15-31-35(2)17-18)34-37(24)21-8-10-22(11-9-21)39-26-12-13-27(38)36(3)33-26/h4-7,12-17,21-22H,8-11H2,2-3H3,(H,30,32)
• InChIKey: HCNKFRBDJBFFJG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The IUPAC name of 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (CID 162773684) is 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.

What is the SMILES notation for 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The canonical SMILES for 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is [C-]#[N+]c1ccc(Nc2cc3c(cn2)c(-c2cnn(C)c2)nn3C2CCC(Oc3ccc(=O)n(C)n3)CC2)cc1.

What is the InChIKey of 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The InChIKey is HCNKFRBDJBFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-29-19-4-6-20(7-5-19)32-25-14-24-23(16-30-25)28(18-15-31-35(2)17-18)34-37(24)21-8-10-22(11-9-21)39-26-12-13-27(38)36(3)33-26/h4-7,12-17,21-22H,8-11H2,2-3H3,(H,30,32).

What are the key properties of 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one has a molecular weight of 521.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(4-isocyanoanilino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is sourced from PubChem (CID 162773684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).