methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

C13H6Cl4F4N2O3S — CID 15028918

IUPACmethyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(Cl)Cl
InChIInChI=1S/C13H6Cl4F4N2O3S/c1-26-11(25)7-9(27-13(16,17)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(18,19)20/h2-3,22H,1H3
InChIKeyAFXZXLPVRKPHGW-UHFFFAOYSA-N
MW488.07 g/mol
LogP5.43
Rot. Bonds4

About methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 15028918) has the molecular formula C13H6Cl4F4N2O3S and a molecular weight of 488.07 g/mol. Its IUPAC name is methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID15028918
Molecular FormulaC13H6Cl4F4N2O3S
Molecular Weight488.07 g/mol
Exact Mass485.88
IUPAC Namemethyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(Cl)Cl
InChIInChI=1S/C13H6Cl4F4N2O3S/c1-26-11(25)7-9(27-13(16,17)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(18,19)20/h2-3,22H,1H3
InChIKeyAFXZXLPVRKPHGW-UHFFFAOYSA-N
XLogP5.43
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (CID 15028918) is methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(Cl)Cl.
What is the InChIKey of methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is AFXZXLPVRKPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4F4N2O3S/c1-26-11(25)7-9(27-13(16,17)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(18,19)20/h2-3,22H,1H3.
What are the key properties of methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 488.07 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[dichloro(fluoro)methyl]sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 15028918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).