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

C24H22Cl2F3N3O2 — CID 19323983

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide (PubChem CID 19323983) has the molecular formula C24H22Cl2F3N3O2 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide
• PubChem CID: 19323983
• Molecular Formula: C24H22Cl2F3N3O2
• Molecular Weight: 512.36 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2ccccc2Cl)c1
• InChI: InChI=1S/C24H22Cl2F3N3O2/c25-18-7-1-2-8-19(18)34-14-15-5-3-6-17(13-15)23(33)30-11-4-12-32-21(16-9-10-16)20(26)22(31-32)24(27,28)29/h1-3,5-8,13,16H,4,9-12,14H2,(H,30,33)
• InChIKey: DVXNRFKRZQCQSX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-3-[(2-chlorophenoxy)methyl]benzamide?

The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide (CID 19323983) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide is O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1cccc(COc2ccccc2Cl)c1.

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

The InChIKey is DVXNRFKRZQCQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N3O2/c25-18-7-1-2-8-19(18)34-14-15-5-3-6-17(13-15)23(33)30-11-4-12-32-21(16-9-10-16)20(26)22(31-32)24(27,28)29/h1-3,5-8,13,16H,4,9-12,14H2,(H,30,33).

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide has a molecular weight of 512.36 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(2-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19323983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).