2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

C18H21ClF5N5O — CID 4772387

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (PubChem CID 4772387) has the molecular formula C18H21ClF5N5O and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
• PubChem CID: 4772387
• Molecular Formula: C18H21ClF5N5O
• Molecular Weight: 453.84 g/mol
• Exact Mass: 453.14
• IUPAC Name: 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
• SMILES: Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
• InChI: InChI=1S/C18H21ClF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30)
• InChIKey: KLGIGZPAKZEYOF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.84
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?

The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (CID 4772387) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?

The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.

What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?

The InChIKey is KLGIGZPAKZEYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30).

What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide has a molecular weight of 453.84 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is sourced from PubChem (CID 4772387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).