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

C22H23ClN8O — CID 178130553

About 2-[3-chloro-4-[1-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 178130553) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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: 178130553
• Molecular Formula: C22H23ClN8O
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.17
• IUPAC Name: 2-[3-chloro-4-[1-(1-methylpyrazol-4-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: Cc1c(-c2cc(OC(C)c3cnn(C)c3)c3c(Cl)cnn3c2)nn2c1CCN(C#N)CC2
• InChI: InChI=1S/C22H23ClN8O/c1-14-19-4-5-29(13-24)6-7-30(19)27-21(14)16-8-20(22-18(23)10-26-31(22)12-16)32-15(2)17-9-25-28(3)11-17/h8-12,15H,4-7H2,1-3H3
• InChIKey: KWGSRQBGZLDXMQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 89.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	3.37
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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 178130553) is 2-[3-chloro-4-[1-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 Cc1c(-c2cc(OC(C)c3cnn(C)c3)c3c(Cl)cnn3c2)nn2c1CCN(C#N)CC2.

What is the InChIKey of 2-[3-chloro-4-[1-(1-methylpyrazol-4-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 KWGSRQBGZLDXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-14-19-4-5-29(13-24)6-7-30(19)27-21(14)16-8-20(22-18(23)10-26-31(22)12-16)32-15(2)17-9-25-28(3)11-17/h8-12,15H,4-7H2,1-3H3.

What are the key properties of 2-[3-chloro-4-[1-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 450.93 g/mol, XLogP of 3.37, 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-(1-methylpyrazol-4-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 178130553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).