6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide

C22H23N5O3 — CID 135129879

About 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide

6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide (PubChem CID 135129879) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
• PubChem CID: 135129879
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
• SMILES: COCCCNC(=O)c1ccc(-n2[nH]cc(C3=C(C)CC=C(C#N)C=C3)c2=O)nc1
• InChI: InChI=1S/C22H23N5O3/c1-15-4-5-16(12-23)6-8-18(15)19-14-26-27(22(19)29)20-9-7-17(13-25-20)21(28)24-10-3-11-30-2/h5-9,13-14,26H,3-4,10-11H2,1-2H3,(H,24,28)
• InChIKey: HJKMBQWMRNZBPG-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?

The IUPAC name of 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide (CID 135129879) is 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide is COCCCNC(=O)c1ccc(-n2[nH]cc(C3=C(C)CC=C(C#N)C=C3)c2=O)nc1.

What is the InChIKey of 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?

The InChIKey is HJKMBQWMRNZBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-4-5-16(12-23)6-8-18(15)19-14-26-27(22(19)29)20-9-7-17(13-25-20)21(28)24-10-3-11-30-2/h5-9,13-14,26H,3-4,10-11H2,1-2H3,(H,24,28).

What are the key properties of 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?

6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 135129879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).