methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate

C23H18Cl2F3N5O6 — CID 59286826

About methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate

methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate (PubChem CID 59286826) has the molecular formula C23H18Cl2F3N5O6 and a molecular weight of 588.33 g/mol. Its IUPAC name is methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
• PubChem CID: 59286826
• Molecular Formula: C23H18Cl2F3N5O6
• Molecular Weight: 588.33 g/mol
• Exact Mass: 587.06
• IUPAC Name: methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
• SMILES: COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C23H18Cl2F3N5O6/c1-11-8-12(24)9-13(19(34)31-33(21(36)38-2)22(37)39-3)18(11)29-20(35)16-10-17(23(26,27)28)30-32(16)15-7-5-4-6-14(15)25/h4-10H,1-3H3,(H,29,35)(H,31,34)
• InChIKey: GZDBWCLHKUTVSS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.33
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The IUPAC name of methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate (CID 59286826) is methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate.

What is the SMILES notation for methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The canonical SMILES for methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate is COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)C(=O)OC.

What is the InChIKey of methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The InChIKey is GZDBWCLHKUTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5O6/c1-11-8-12(24)9-13(19(34)31-33(21(36)38-2)22(37)39-3)18(11)29-20(35)16-10-17(23(26,27)28)30-32(16)15-7-5-4-6-14(15)25/h4-10H,1-3H3,(H,29,35)(H,31,34).

What are the key properties of methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate has a molecular weight of 588.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 59286826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).