N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H13Cl2F3N6OS — CID 139396831

About N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 139396831) has the molecular formula C19H13Cl2F3N6OS and a molecular weight of 501.32 g/mol. Its IUPAC name is N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 139396831
• Molecular Formula: C19H13Cl2F3N6OS
• Molecular Weight: 501.32 g/mol
• Exact Mass: 500.02
• IUPAC Name: N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(/S(C)=N/C#N)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C19H13Cl2F3N6OS/c1-10-6-11(20)7-14(32(2)27-9-25)16(10)28-18(31)13-8-15(19(22,23)24)29-30(13)17-12(21)4-3-5-26-17/h3-8H,1-2H3,(H,28,31)
• InChIKey: TUMKDECPNAJIBX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.32
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 139396831) is N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(/S(C)=N/C#N)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is TUMKDECPNAJIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N6OS/c1-10-6-11(20)7-14(32(2)27-9-25)16(10)28-18(31)13-8-15(19(22,23)24)29-30(13)17-12(21)4-3-5-26-17/h3-8H,1-2H3,(H,28,31).

What are the key properties of N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(N-cyano-S-methylsulfinimidoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 139396831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).