N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide

C22H20Cl2F2N6O3 — CID 78320038

About N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 78320038) has the molecular formula C22H20Cl2F2N6O3 and a molecular weight of 525.34 g/mol. Its IUPAC name is N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 78320038
• Molecular Formula: C22H20Cl2F2N6O3
• Molecular Weight: 525.34 g/mol
• Exact Mass: 524.09
• IUPAC Name: N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide
• SMILES: CO/N=C/CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H20Cl2F2N6O3/c1-12-9-13(23)10-14(21(33)28-7-4-8-29-35-2)18(12)30-22(34)17-11-16(19(25)26)31-32(17)20-15(24)5-3-6-27-20/h3,5-6,8-11,19H,4,7H2,1-2H3,(H,28,33)(H,30,34)/b29-8+
• InChIKey: RYJIZGCXCKXBAF-JBQSXSRFSA-N
• XLogP: 4.82
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide (CID 78320038) is N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide is CO/N=C/CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl.

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

The InChIKey is RYJIZGCXCKXBAF-JBQSXSRFSA-N. The full InChI is InChI=1S/C22H20Cl2F2N6O3/c1-12-9-13(23)10-14(21(33)28-7-4-8-29-35-2)18(12)30-22(34)17-11-16(19(25)26)31-32(17)20-15(24)5-3-6-27-20/h3,5-6,8-11,19H,4,7H2,1-2H3,(H,28,33)(H,30,34)/b29-8+.

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

N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 525.34 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 78320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).