2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile

C21H21N9 — CID 86707053

About 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile

2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile (PubChem CID 86707053) has the molecular formula C21H21N9 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile
• PubChem CID: 86707053
• Molecular Formula: C21H21N9
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.19
• IUPAC Name: 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile
• SMILES: N#CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1
• InChI: InChI=1S/C21H21N9/c22-5-9-29-15-17(14-25-29)18-11-19-16(12-24-18)13-26-30(19)21-4-1-3-20(27-21)28-8-2-6-23-7-10-28/h1,3-4,11-15,23H,2,6-10H2
• InChIKey: NDXJCTYWGYPGPM-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 100.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile (CID 86707053) is 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1.

What is the InChIKey of 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile?

The InChIKey is NDXJCTYWGYPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c22-5-9-29-15-17(14-25-29)18-11-19-16(12-24-18)13-26-30(19)21-4-1-3-20(27-21)28-8-2-6-23-7-10-28/h1,3-4,11-15,23H,2,6-10H2.

What are the key properties of 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile?

2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 86707053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).