1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

C20H15Br2ClF2N6O3 — CID 78321920

About 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 78321920) has the molecular formula C20H15Br2ClF2N6O3 and a molecular weight of 620.64 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 78321920
• Molecular Formula: C20H15Br2ClF2N6O3
• Molecular Weight: 620.64 g/mol
• Exact Mass: 617.92
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
• SMILES: CO/N=C/CNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H15Br2ClF2N6O3/c1-34-28-6-5-27-19(32)11-7-10(21)8-12(22)16(11)29-20(33)15-9-14(17(24)25)30-31(15)18-13(23)3-2-4-26-18/h2-4,6-9,17H,5H2,1H3,(H,27,32)(H,29,33)/b28-6+
• InChIKey: KRQJRVUSLBVWSD-LYOATTTOSA-N
• XLogP: 5.00
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (CID 78321920) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is CO/N=C/CNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?

The InChIKey is KRQJRVUSLBVWSD-LYOATTTOSA-N. The full InChI is InChI=1S/C20H15Br2ClF2N6O3/c1-34-28-6-5-27-19(32)11-7-10(21)8-12(22)16(11)29-20(33)15-9-14(17(24)25)30-31(15)18-13(23)3-2-4-26-18/h2-4,6-9,17H,5H2,1H3,(H,27,32)(H,29,33)/b28-6+.

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 620.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[(2E)-2-methoxyiminoethyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 78321920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).