methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate

C13H9Cl3F2N2O3 — CID 15672262

IUPACmethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3F2N2O3/c1-20-11(23-13(17)18)9(16)10(19-20)5-3-6(12(21)22-2)8(15)4-7(5)14/h3-4,13H,1-2H3
InChIKeyZVDDLYXCPBUUMW-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.44
Rot. Bonds4

About methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate

methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate (PubChem CID 15672262) has the molecular formula C13H9Cl3F2N2O3 and a molecular weight of 385.58 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
PubChem CID15672262
Molecular FormulaC13H9Cl3F2N2O3
Molecular Weight385.58 g/mol
Exact Mass383.96
IUPAC Namemethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3F2N2O3/c1-20-11(23-13(17)18)9(16)10(19-20)5-3-6(12(21)22-2)8(15)4-7(5)14/h3-4,13H,1-2H3
InChIKeyZVDDLYXCPBUUMW-UHFFFAOYSA-N
XLogP4.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The IUPAC name of methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate (CID 15672262) is methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The canonical SMILES for methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate is COC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The InChIKey is ZVDDLYXCPBUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3F2N2O3/c1-20-11(23-13(17)18)9(16)10(19-20)5-3-6(12(21)22-2)8(15)4-7(5)14/h3-4,13H,1-2H3.
What are the key properties of methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate has a molecular weight of 385.58 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 15672262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).