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

C21H17Cl3F2N6O3 — CID 78320037

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 78320037) has the molecular formula C21H17Cl3F2N6O3 and a molecular weight of 545.76 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 78320037
• Molecular Formula: C21H17Cl3F2N6O3
• Molecular Weight: 545.76 g/mol
• Exact Mass: 544.04
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
• SMILES: CO/N=C/CCNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H17Cl3F2N6O3/c1-35-29-7-3-6-28-20(33)12-8-11(22)9-14(24)17(12)30-21(34)16-10-15(18(25)26)31-32(16)19-13(23)4-2-5-27-19/h2,4-5,7-10,18H,3,6H2,1H3,(H,28,33)(H,30,34)/b29-7+
• InChIKey: NQNQPTZYAVTCJS-HBRQFSJYSA-N
• XLogP: 5.17
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	5.17
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 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (CID 78320037) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

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

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

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

The InChIKey is NQNQPTZYAVTCJS-HBRQFSJYSA-N. The full InChI is InChI=1S/C21H17Cl3F2N6O3/c1-35-29-7-3-6-28-20(33)12-8-11(22)9-14(24)17(12)30-21(34)16-10-15(18(25)26)31-32(16)19-13(23)4-2-5-27-19/h2,4-5,7-10,18H,3,6H2,1H3,(H,28,33)(H,30,34)/b29-7+.

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 545.76 g/mol, XLogP of 5.17, 9 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-dichloro-6-[[(3E)-3-methoxyiminopropyl]carbamoyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 78320037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).