N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide

C20H25N7OS — CID 55533125

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide (PubChem CID 55533125) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide
• PubChem CID: 55533125
• Molecular Formula: C20H25N7OS
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.18
• IUPAC Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)c2ccc(-n3cccn3)nc2)n1C1CCCC1
• InChI: InChI=1S/C20H25N7OS/c1-29-20-25-24-18(27(20)16-6-2-3-7-16)8-4-11-21-19(28)15-9-10-17(22-14-15)26-13-5-12-23-26/h5,9-10,12-14,16H,2-4,6-8,11H2,1H3,(H,21,28)
• InChIKey: QHFUJABPSNEGET-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide (CID 55533125) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide is CSc1nnc(CCCNC(=O)c2ccc(-n3cccn3)nc2)n1C1CCCC1.

What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The InChIKey is QHFUJABPSNEGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-29-20-25-24-18(27(20)16-6-2-3-7-16)8-4-11-21-19(28)15-9-10-17(22-14-15)26-13-5-12-23-26/h5,9-10,12-14,16H,2-4,6-8,11H2,1H3,(H,21,28).

What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide has a molecular weight of 411.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 55533125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).