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

C24H22ClF3N4O4 — CID 19324103

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19324103) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19324103
• Molecular Formula: C24H22ClF3N4O4
• Molecular Weight: 522.91 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H22ClF3N4O4/c25-20-21(16-5-6-16)31(30-22(20)24(26,27)28)12-2-11-29-23(33)17-4-1-3-15(13-17)14-36-19-9-7-18(8-10-19)32(34)35/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2,(H,29,33)
• InChIKey: PMAPAZVFOBQBAF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.91
LogP ≤ 5	5.74
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19324103) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide is O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is PMAPAZVFOBQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c25-20-21(16-5-6-16)31(30-22(20)24(26,27)28)12-2-11-29-23(33)17-4-1-3-15(13-17)14-36-19-9-7-18(8-10-19)32(34)35/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2,(H,29,33).

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 522.91 g/mol, XLogP of 5.74, 10 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]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19324103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).