N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C21H19Cl3F3N5O2 — CID 19324147

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19324147) has the molecular formula C21H19Cl3F3N5O2 and a molecular weight of 536.77 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19324147
• Molecular Formula: C21H19Cl3F3N5O2
• Molecular Weight: 536.77 g/mol
• Exact Mass: 535.06
• IUPAC Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1ccn(COc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C21H19Cl3F3N5O2/c22-13-4-5-16(14(23)10-13)34-11-31-9-6-15(29-31)20(33)28-7-1-8-32-18(12-2-3-12)17(24)19(30-32)21(25,26)27/h4-6,9-10,12H,1-3,7-8,11H2,(H,28,33)
• InChIKey: GNDLSKKRDAGGES-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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 N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19324147) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1ccn(COc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is GNDLSKKRDAGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F3N5O2/c22-13-4-5-16(14(23)10-13)34-11-31-9-6-15(29-31)20(33)28-7-1-8-32-18(12-2-3-12)17(24)19(30-32)21(25,26)27/h4-6,9-10,12H,1-3,7-8,11H2,(H,28,33).

What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 536.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19324147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).