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

C14H11Cl2F3N2O3 — CID 15672310

IUPACethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N2O3/c1-3-23-13(22)6-4-7(9(17)5-8(6)15)11-10(16)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyVPRITKKNXHBEAY-UHFFFAOYSA-N
MW383.15 g/mol
LogP4.31
Rot. Bonds5

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

ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (PubChem CID 15672310) has the molecular formula C14H11Cl2F3N2O3 and a molecular weight of 383.15 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
PubChem CID15672310
Molecular FormulaC14H11Cl2F3N2O3
Molecular Weight383.15 g/mol
Exact Mass382.01
IUPAC Nameethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N2O3/c1-3-23-13(22)6-4-7(9(17)5-8(6)15)11-10(16)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3
InChIKeyVPRITKKNXHBEAY-UHFFFAOYSA-N
XLogP4.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (CID 15672310) is ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is CCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The InChIKey is VPRITKKNXHBEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2O3/c1-3-23-13(22)6-4-7(9(17)5-8(6)15)11-10(16)12(21(2)20-11)24-14(18)19/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate has a molecular weight of 383.15 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 15672310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).