N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide

C20H16Cl2F3N9O2 — CID 90808593

About N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide (PubChem CID 90808593) has the molecular formula C20H16Cl2F3N9O2 and a molecular weight of 542.31 g/mol. Its IUPAC name is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide
• PubChem CID: 90808593
• Molecular Formula: C20H16Cl2F3N9O2
• Molecular Weight: 542.31 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(C=NN/C(=N/N)C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16Cl2F3N9O2/c1-9-5-10(21)6-12(16(26)35)15(9)30-18(36)14-7-11(8-29-32-19(31-27)20(23,24)25)33-34(14)17-13(22)3-2-4-28-17/h2-8H,27H2,1H3,(H2,26,35)(H,30,36)(H,31,32)
• InChIKey: GNDYCOGVHWJFFF-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 165.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.31
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide (CID 90808593) is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(C=NN/C(=N/N)C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide?

The InChIKey is GNDYCOGVHWJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N9O2/c1-9-5-10(21)6-12(16(26)35)15(9)30-18(36)14-7-11(8-29-32-19(31-27)20(23,24)25)33-34(14)17-13(22)3-2-4-28-17/h2-8H,27H2,1H3,(H2,26,35)(H,30,36)(H,31,32).

What are the key properties of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide?

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide has a molecular weight of 542.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90808593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).