2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile

C23H23ClN8O — CID 178130586

About 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile

2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile (PubChem CID 178130586) has the molecular formula C23H23ClN8O and a molecular weight of 462.95 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile
• PubChem CID: 178130586
• Molecular Formula: C23H23ClN8O
• Molecular Weight: 462.95 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile
• SMILES: Cc1ccc(C(C)Oc2cc(-c3nn4c(c3C)CCN(C#N)CC4)cn3ncc(Cl)c23)nn1
• InChI: InChI=1S/C23H23ClN8O/c1-14-4-5-19(28-27-14)16(3)33-21-10-17(12-32-23(21)18(24)11-26-32)22-15(2)20-6-7-30(13-25)8-9-31(20)29-22/h4-5,10-12,16H,6-9H2,1-3H3
• InChIKey: FSPRPDDBIRGSMI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 97.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile?

The IUPAC name of 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile (CID 178130586) is 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile.

What is the SMILES notation for 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile?

The canonical SMILES for 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile is Cc1ccc(C(C)Oc2cc(-c3nn4c(c3C)CCN(C#N)CC4)cn3ncc(Cl)c23)nn1.

What is the InChIKey of 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile?

The InChIKey is FSPRPDDBIRGSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O/c1-14-4-5-19(28-27-14)16(3)33-21-10-17(12-32-23(21)18(24)11-26-32)22-15(2)20-6-7-30(13-25)8-9-31(20)29-22/h4-5,10-12,16H,6-9H2,1-3H3.

What are the key properties of 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile?

2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile has a molecular weight of 462.95 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[1-(6-methylpyridazin-3-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carbonitrile is sourced from PubChem (CID 178130586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).