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

C14H14BrCl2F2N3O2S — CID 46853074

IUPACN-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Br)sc(Cl)c1Cl
InChIInChI=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
InChIKeyNJCKOQXLSKKBQX-UHFFFAOYSA-N
MW477.16 g/mol
LogP5.12
Rot. Bonds6

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 NameN-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID46853074
Molecular FormulaC14H14BrCl2F2N3O2S
Molecular Weight477.16 g/mol
Exact Mass474.93
IUPAC NameN-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Br)sc(Cl)c1Cl
InChIInChI=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
InChIKeyNJCKOQXLSKKBQX-UHFFFAOYSA-N
XLogP5.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.16
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).