2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

C26H31N9O2 — CID 138715389

About 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 138715389) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
• PubChem CID: 138715389
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
• SMILES: CCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
• InChI: InChI=1S/C26H31N9O2/c1-5-28-22-12-21-20(14-29-22)25(17-13-30-34(15-17)26(2,3)16-27)32-35(21)18-6-8-19(9-7-18)37-23-10-11-24(36)33(4)31-23/h10-15,18-19H,5-9H2,1-4H3,(H,28,29)
• InChIKey: IIILCAYWUVJASR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (CID 138715389) is 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is CCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1.

What is the InChIKey of 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The InChIKey is IIILCAYWUVJASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-5-28-22-12-21-20(14-29-22)25(17-13-30-34(15-17)26(2,3)16-27)32-35(21)18-6-8-19(9-7-18)37-23-10-11-24(36)33(4)31-23/h10-15,18-19H,5-9H2,1-4H3,(H,28,29).

What are the key properties of 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 501.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(ethylamino)-1-[4-(1-methyl-6-oxopyridazin-3-yl)oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138715389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).