N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

C22H19Cl2F3N4O4 — CID 19326077

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (PubChem CID 19326077) has the molecular formula C22H19Cl2F3N4O4 and a molecular weight of 531.32 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19326077
• Molecular Formula: C22H19Cl2F3N4O4
• Molecular Weight: 531.32 g/mol
• Exact Mass: 530.07
• IUPAC Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C22H19Cl2F3N4O4/c1-13-19(24)20(22(25,26)27)29-30(13)10-2-9-28-21(32)15-5-3-14(4-6-15)12-35-18-8-7-16(31(33)34)11-17(18)23/h3-8,11H,2,9-10,12H2,1H3,(H,28,32)
• InChIKey: OFOPRGCHGYLWTK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.32
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (CID 19326077) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1.

What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The InChIKey is OFOPRGCHGYLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O4/c1-13-19(24)20(22(25,26)27)29-30(13)10-2-9-28-21(32)15-5-3-14(4-6-15)12-35-18-8-7-16(31(33)34)11-17(18)23/h3-8,11H,2,9-10,12H2,1H3,(H,28,32).

What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide has a molecular weight of 531.32 g/mol, XLogP of 5.82, 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).