3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide

C27H29N7O — CID 168849089

About 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide

3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 168849089) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide
• PubChem CID: 168849089
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)C(c2nc(-c3ccccn3)n[nH]2)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C27H29N7O/c1-15-22(16(2)32-31-15)17-10-12-20(13-11-17)29-27(35)24(23(18-6-7-18)19-8-9-19)26-30-25(33-34-26)21-5-3-4-14-28-21/h3-5,10-14,18-19,23-24H,6-9H2,1-2H3,(H,29,35)(H,31,32)(H,30,33,34)
• InChIKey: MEQVUMVHCVTXHJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide?

The IUPAC name of 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide (CID 168849089) is 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide.

What is the SMILES notation for 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide?

The canonical SMILES for 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)C(c2nc(-c3ccccn3)n[nH]2)C(C2CC2)C2CC2)cc1.

What is the InChIKey of 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide?

The InChIKey is MEQVUMVHCVTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-15-22(16(2)32-31-15)17-10-12-20(13-11-17)29-27(35)24(23(18-6-7-18)19-8-9-19)26-30-25(33-34-26)21-5-3-4-14-28-21/h3-5,10-14,18-19,23-24H,6-9H2,1-2H3,(H,29,35)(H,31,32)(H,30,33,34).

What are the key properties of 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide?

3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 467.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 168849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).