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

C14H11Cl3F2N2O3 — CID 15672263

IUPACethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O3/c1-3-23-13(22)7-4-6(8(15)5-9(7)16)11-10(17)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyIHJWQEFYQWNVJM-UHFFFAOYSA-N
MW399.61 g/mol
LogP4.83
Rot. Bonds5

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

ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate (PubChem CID 15672263) has the molecular formula C14H11Cl3F2N2O3 and a molecular weight of 399.61 g/mol. Its IUPAC name is ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
PubChem CID15672263
Molecular FormulaC14H11Cl3F2N2O3
Molecular Weight399.61 g/mol
Exact Mass397.98
IUPAC Nameethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O3/c1-3-23-13(22)7-4-6(8(15)5-9(7)16)11-10(17)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyIHJWQEFYQWNVJM-UHFFFAOYSA-N
XLogP4.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The IUPAC name of ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate (CID 15672263) is ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate is CCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
The InChIKey is IHJWQEFYQWNVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3F2N2O3/c1-3-23-13(22)7-4-6(8(15)5-9(7)16)11-10(17)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate?
ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate has a molecular weight of 399.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 15672263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).