ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate

C17H18Cl2N2O5 — CID 14622775

IUPACethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate
SMILESCCOCn1nccc1C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N2O5/c1-3-24-10-21-12(7-8-20-21)17(23)11-5-6-13(16(19)15(11)18)26-9-14(22)25-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCAXRIKJTCHLXAD-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate

ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate (PubChem CID 14622775) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate
PubChem CID14622775
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Nameethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate
SMILESCCOCn1nccc1C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N2O5/c1-3-24-10-21-12(7-8-20-21)17(23)11-5-6-13(16(19)15(11)18)26-9-14(22)25-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCAXRIKJTCHLXAD-UHFFFAOYSA-N
XLogP3.36
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate (CID 14622775) is ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate is CCOCn1nccc1C(=O)c1ccc(OCC(=O)OCC)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate?
The InChIKey is CAXRIKJTCHLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-3-24-10-21-12(7-8-20-21)17(23)11-5-6-13(16(19)15(11)18)26-9-14(22)25-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate?
ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate has a molecular weight of 401.25 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dichloro-4-[2-(ethoxymethyl)pyrazole-3-carbonyl]phenoxy]acetate is sourced from PubChem (CID 14622775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).