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

C15H13Cl2F3N2O4 — CID 15672212

IUPACmethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O4/c1-6(14(23)24-3)25-10-4-7(9(18)5-8(10)16)12-11(17)13(22(2)21-12)26-15(19)20/h4-6,15H,1-3H3
InChIKeyANNMLNZOGSABSH-UHFFFAOYSA-N
MW413.18 g/mol
LogP4.07
Rot. Bonds6

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

methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate (PubChem CID 15672212) has the molecular formula C15H13Cl2F3N2O4 and a molecular weight of 413.18 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
PubChem CID15672212
Molecular FormulaC15H13Cl2F3N2O4
Molecular Weight413.18 g/mol
Exact Mass412.02
IUPAC Namemethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O4/c1-6(14(23)24-3)25-10-4-7(9(18)5-8(10)16)12-11(17)13(22(2)21-12)26-15(19)20/h4-6,15H,1-3H3
InChIKeyANNMLNZOGSABSH-UHFFFAOYSA-N
XLogP4.07
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The IUPAC name of methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate (CID 15672212) is methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The canonical SMILES for methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate is COC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
The InChIKey is ANNMLNZOGSABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O4/c1-6(14(23)24-3)25-10-4-7(9(18)5-8(10)16)12-11(17)13(22(2)21-12)26-15(19)20/h4-6,15H,1-3H3.
What are the key properties of methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate?
methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate has a molecular weight of 413.18 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate is sourced from PubChem (CID 15672212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).