N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C18H23F3N6O3 — CID 19568324

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19568324) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• PubChem CID: 19568324
• Molecular Formula: C18H23F3N6O3
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.18
• IUPAC Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• SMILES: Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
• InChI: InChI=1S/C18H23F3N6O3/c1-11(10-26-12(2)8-16(24-26)27(29)30)17(28)22-6-3-7-25-14(13-4-5-13)9-15(23-25)18(19,20)21/h8-9,11,13H,3-7,10H2,1-2H3,(H,22,28)
• InChIKey: XCFMQCOMVHNLSH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19568324) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.

What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The InChIKey is XCFMQCOMVHNLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-11(10-26-12(2)8-16(24-26)27(29)30)17(28)22-6-3-7-25-14(13-4-5-13)9-15(23-25)18(19,20)21/h8-9,11,13H,3-7,10H2,1-2H3,(H,22,28).

What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 428.42 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).