N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide

C14H14BrCl2F2N3O2S — CID 46853074

About N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide

N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 46853074) has the molecular formula C14H14BrCl2F2N3O2S and a molecular weight of 477.16 g/mol. Its IUPAC name is N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 46853074
• Molecular Formula: C14H14BrCl2F2N3O2S
• Molecular Weight: 477.16 g/mol
• Exact Mass: 474.93
• IUPAC Name: N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Br)sc(Cl)c1Cl
• InChI: InChI=1S/C14H14BrCl2F2N3O2S/c1-6(4-7-9(16)12(17)25-11(7)15)22(24-3)14(23)8-5-21(2)20-10(8)13(18)19/h5-6,13H,4H2,1-3H3
• InChIKey: NJCKOQXLSKKBQX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.16
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide (CID 46853074) is N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Br)sc(Cl)c1Cl.

What is the InChIKey of N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is NJCKOQXLSKKBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2F2N3O2S/c1-6(4-7-9(16)12(17)25-11(7)15)22(24-3)14(23)8-5-21(2)20-10(8)13(18)19/h5-6,13H,4H2,1-3H3.

What are the key properties of N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?

N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 477.16 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46853074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).