ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate

C16H16ClF3N2O4 — CID 22968934

IUPACethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2C)c(F)cc1Cl
InChIInChI=1S/C16H16ClF3N2O4/c1-4-24-13(23)7-25-12-5-9(11(18)6-10(12)17)14-8(2)15(22(3)21-14)26-16(19)20/h5-6,16H,4,7H2,1-3H3
InChIKeyOXIFJOQODPJTLI-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate

ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate (PubChem CID 22968934) has the molecular formula C16H16ClF3N2O4 and a molecular weight of 392.76 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate
PubChem CID22968934
Molecular FormulaC16H16ClF3N2O4
Molecular Weight392.76 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2C)c(F)cc1Cl
InChIInChI=1S/C16H16ClF3N2O4/c1-4-24-13(23)7-25-12-5-9(11(18)6-10(12)17)14-8(2)15(22(3)21-14)26-16(19)20/h5-6,16H,4,7H2,1-3H3
InChIKeyOXIFJOQODPJTLI-UHFFFAOYSA-N
XLogP3.73
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate (CID 22968934) is ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate is CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2C)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate?
The InChIKey is OXIFJOQODPJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O4/c1-4-24-13(23)7-25-12-5-9(11(18)6-10(12)17)14-8(2)15(22(3)21-14)26-16(19)20/h5-6,16H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate?
ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate has a molecular weight of 392.76 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 22968934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).