6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide

C24H25N5O3 — CID 172740380

About 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide

6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide (PubChem CID 172740380) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 172740380
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide
• SMILES: N#CCc1ccc(-c2c[nH]n(-c3ccc(C(=O)NCCC4CCCCO4)cn3)c2=O)cc1
• InChI: InChI=1S/C24H25N5O3/c25-12-10-17-4-6-18(7-5-17)21-16-28-29(24(21)31)22-9-8-19(15-27-22)23(30)26-13-11-20-3-1-2-14-32-20/h4-9,15-16,20,28H,1-3,10-11,13-14H2,(H,26,30)
• InChIKey: FPVAYXXXEMJDLY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide (CID 172740380) is 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide is N#CCc1ccc(-c2c[nH]n(-c3ccc(C(=O)NCCC4CCCCO4)cn3)c2=O)cc1.

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

The InChIKey is FPVAYXXXEMJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c25-12-10-17-4-6-18(7-5-17)21-16-28-29(24(21)31)22-9-8-19(15-27-22)23(30)26-13-11-20-3-1-2-14-32-20/h4-9,15-16,20,28H,1-3,10-11,13-14H2,(H,26,30).

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

6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 172740380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).