N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H21Cl2F3N6O3S — CID 91015516

About N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 91015516) has the molecular formula C22H21Cl2F3N6O3S and a molecular weight of 577.42 g/mol. Its IUPAC name is N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 91015516
• Molecular Formula: C22H21Cl2F3N6O3S
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.07
• IUPAC Name: N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CCS(N)(=O)=CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H21Cl2F3N6O3S/c1-3-37(28,36)8-7-30-20(34)14-10-13(23)9-12(2)18(14)31-21(35)16-11-17(22(25,26)27)32-33(16)19-15(24)5-4-6-29-19/h4-6,8-11H,3,7H2,1-2H3,(H2,28,36)(H,30,34)(H,31,35)
• InChIKey: SCCIRNXSCRGPFW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 91015516) is N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCS(N)(=O)=CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is SCCIRNXSCRGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O3S/c1-3-37(28,36)8-7-30-20(34)14-10-13(23)9-12(2)18(14)31-21(35)16-11-17(22(25,26)27)32-33(16)19-15(24)5-4-6-29-19/h4-6,8-11H,3,7H2,1-2H3,(H2,28,36)(H,30,34)(H,31,35).

What are the key properties of N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 577.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 91015516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).