1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H24ClF3N6O3 — CID 73226924

About 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 73226924) has the molecular formula C24H24ClF3N6O3 and a molecular weight of 536.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 73226924
• Molecular Formula: C24H24ClF3N6O3
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CCN(CC)C(=O)C(=NO)c1cc(C)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H24ClF3N6O3/c1-5-33(6-2)23(36)20(32-37)15-11-13(3)10-14(4)19(15)30-22(35)17-12-18(24(26,27)28)31-34(17)21-16(25)8-7-9-29-21/h7-12,37H,5-6H2,1-4H3,(H,30,35)
• InChIKey: GPGVDKDXKKGVIA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 73226924) is 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCN(CC)C(=O)C(=NO)c1cc(C)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is GPGVDKDXKKGVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O3/c1-5-33(6-2)23(36)20(32-37)15-11-13(3)10-14(4)19(15)30-22(35)17-12-18(24(26,27)28)31-34(17)21-16(25)8-7-9-29-21/h7-12,37H,5-6H2,1-4H3,(H,30,35).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 536.94 g/mol, XLogP of 4.86, 7 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-[C-(diethylcarbamoyl)-N-hydroxycarbonimidoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 73226924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).