methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate

C18H13Cl3F3N7O4 — CID 89231301

About methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate

methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate (PubChem CID 89231301) has the molecular formula C18H13Cl3F3N7O4 and a molecular weight of 554.70 g/mol. Its IUPAC name is methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate
• PubChem CID: 89231301
• Molecular Formula: C18H13Cl3F3N7O4
• Molecular Weight: 554.70 g/mol
• Exact Mass: 553.00
• IUPAC Name: methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate
• SMILES: COC(=O)NNC(=O)c1cc(Cl)nc(Cl)c1NC(=O)C1CC(C(F)(F)F)=NN1c1ncccc1Cl
• InChI: InChI=1S/C18H13Cl3F3N7O4/c1-35-17(34)29-28-15(32)7-5-11(20)26-13(21)12(7)27-16(33)9-6-10(18(22,23)24)30-31(9)14-8(19)3-2-4-25-14/h2-5,9H,6H2,1H3,(H,27,33)(H,28,32)(H,29,34)
• InChIKey: YVPQPRZPEHVFRF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 137.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate?

The IUPAC name of methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate (CID 89231301) is methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate.

What is the SMILES notation for methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate?

The canonical SMILES for methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate is COC(=O)NNC(=O)c1cc(Cl)nc(Cl)c1NC(=O)C1CC(C(F)(F)F)=NN1c1ncccc1Cl.

What is the InChIKey of methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate?

The InChIKey is YVPQPRZPEHVFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3F3N7O4/c1-35-17(34)29-28-15(32)7-5-11(20)26-13(21)12(7)27-16(33)9-6-10(18(22,23)24)30-31(9)14-8(19)3-2-4-25-14/h2-5,9H,6H2,1H3,(H,27,33)(H,28,32)(H,29,34).

What are the key properties of methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate?

methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate has a molecular weight of 554.70 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate is sourced from PubChem (CID 89231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).