ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate

C20H23N3O3 — CID 71020571

IUPACethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C
InChIInChI=1S/C20H23N3O3/c1-5-25-18(24)11-23-14(4)20(19(22-23)15-6-7-15)26-16-8-12(2)17(10-21)13(3)9-16/h8-9,15H,5-7,11H2,1-4H3
InChIKeyXPFIZQUOOXEZBR-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate

ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate (PubChem CID 71020571) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
PubChem CID71020571
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C
InChIInChI=1S/C20H23N3O3/c1-5-25-18(24)11-23-14(4)20(19(22-23)15-6-7-15)26-16-8-12(2)17(10-21)13(3)9-16/h8-9,15H,5-7,11H2,1-4H3
InChIKeyXPFIZQUOOXEZBR-UHFFFAOYSA-N
XLogP3.91
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate (CID 71020571) is ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C2CC2)c(Oc2cc(C)c(C#N)c(C)c2)c1C.
What is the InChIKey of ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The InChIKey is XPFIZQUOOXEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-25-18(24)11-23-14(4)20(19(22-23)15-6-7-15)26-16-8-12(2)17(10-21)13(3)9-16/h8-9,15H,5-7,11H2,1-4H3.
What are the key properties of ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate has a molecular weight of 353.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 71020571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).