2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H20ClN7O — CID 78830133

About 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78830133) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 78830133
• Molecular Formula: C21H20ClN7O
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.14
• IUPAC Name: 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(c4ncccc4C#N)CC3)n2)n1
• InChI: InChI=1S/C21H20ClN7O/c1-14-12-15(2)29(26-14)18-6-5-17(22)19(25-18)21(30)28-10-8-27(9-11-28)20-16(13-23)4-3-7-24-20/h3-7,12H,8-11H2,1-2H3
• InChIKey: NIGZMINGFQQHQV-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 78830133) is 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(c4ncccc4C#N)CC3)n2)n1.

What is the InChIKey of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NIGZMINGFQQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-14-12-15(2)29(26-14)18-6-5-17(22)19(25-18)21(30)28-10-8-27(9-11-28)20-16(13-23)4-3-7-24-20/h3-7,12H,8-11H2,1-2H3.

What are the key properties of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 421.89 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78830133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).