6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide

C22H21N5O3 — CID 172682404

About 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide

6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide (PubChem CID 172682404) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 172682404
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(-c2cn(-c3ccc(C(=O)NCCC4CCCO4)cn3)[nH]c2=O)cc1
• InChI: InChI=1S/C22H21N5O3/c23-12-15-3-5-16(6-4-15)19-14-27(26-22(19)29)20-8-7-17(13-25-20)21(28)24-10-9-18-2-1-11-30-18/h3-8,13-14,18H,1-2,9-11H2,(H,24,28)(H,26,29)
• InChIKey: AOSZXQZSKCPPJC-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide (CID 172682404) is 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide is N#Cc1ccc(-c2cn(-c3ccc(C(=O)NCCC4CCCO4)cn3)[nH]c2=O)cc1.

What is the InChIKey of 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide?

The InChIKey is AOSZXQZSKCPPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-12-15-3-5-16(6-4-15)19-14-27(26-22(19)29)20-8-7-17(13-25-20)21(28)24-10-9-18-2-1-11-30-18/h3-8,13-14,18H,1-2,9-11H2,(H,24,28)(H,26,29).

What are the key properties of 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide?

6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 172682404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).