ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate

C16H15Cl2F3N2O4 — CID 15672213

IUPACethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2F3N2O4/c1-4-25-15(24)7(2)26-11-5-8(10(19)6-9(11)17)13-12(18)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3
InChIKeyRIROUOFHBXQNRM-UHFFFAOYSA-N
MW427.21 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate

ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate (PubChem CID 15672213) has the molecular formula C16H15Cl2F3N2O4 and a molecular weight of 427.21 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
PubChem CID15672213
Molecular FormulaC16H15Cl2F3N2O4
Molecular Weight427.21 g/mol
Exact Mass426.04
IUPAC Nameethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2F3N2O4/c1-4-25-15(24)7(2)26-11-5-8(10(19)6-9(11)17)13-12(18)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3
InChIKeyRIROUOFHBXQNRM-UHFFFAOYSA-N
XLogP4.46
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyraflufen-ethyl
CID 182951
Pyraflufen
CID 15672202
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1H-pyrazol-3-yl]-4-fluorophenoxy]acetic Acid
CID 101126841
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
2-[5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole-3-yl)-2,4-dichlorophenoxy]propionyl chloride
CID 15030575
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
4-Chloro-3-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 15376691
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The IUPAC name of ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate (CID 15672213) is ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate is CCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The InChIKey is RIROUOFHBXQNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O4/c1-4-25-15(24)7(2)26-11-5-8(10(19)6-9(11)17)13-12(18)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate has a molecular weight of 427.21 g/mol, XLogP of 4.46, 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-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate is sourced from PubChem (CID 15672213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).