1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H13Br2ClF3N5O2S — CID 72547850

About 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 72547850) has the molecular formula C19H13Br2ClF3N5O2S and a molecular weight of 627.67 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 72547850
• Molecular Formula: C19H13Br2ClF3N5O2S
• Molecular Weight: 627.67 g/mol
• Exact Mass: 624.88
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CCSNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C19H13Br2ClF3N5O2S/c1-2-33-29-17(31)10-6-9(20)7-11(21)15(10)27-18(32)13-8-14(19(23,24)25)28-30(13)16-12(22)4-3-5-26-16/h3-8H,2H2,1H3,(H,27,32)(H,29,31)
• InChIKey: RXRVIXHJUBYBIG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 72547850) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCSNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is RXRVIXHJUBYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2ClF3N5O2S/c1-2-33-29-17(31)10-6-9(20)7-11(21)15(10)27-18(32)13-8-14(19(23,24)25)28-30(13)16-12(22)4-3-5-26-16/h3-8H,2H2,1H3,(H,27,32)(H,29,31).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 72547850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).