ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate

C18H19N3O3 — CID 90995777

IUPACethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19N3O3/c1-3-23-16(22)11-21-12(2)18(17(20-21)14-6-7-14)24-15-8-4-13(10-19)5-9-15/h4-5,8-9,14H,3,6-7,11H2,1-2H3
InChIKeyKVDVFUBIEDJTGV-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.30
Rot. Bonds6

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

ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate (PubChem CID 90995777) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
PubChem CID90995777
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19N3O3/c1-3-23-16(22)11-21-12(2)18(17(20-21)14-6-7-14)24-15-8-4-13(10-19)5-9-15/h4-5,8-9,14H,3,6-7,11H2,1-2H3
InChIKeyKVDVFUBIEDJTGV-UHFFFAOYSA-N
XLogP3.30
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.30
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-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate (CID 90995777) is ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2)c1C.
What is the InChIKey of ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
The InChIKey is KVDVFUBIEDJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-23-16(22)11-21-12(2)18(17(20-21)14-6-7-14)24-15-8-4-13(10-19)5-9-15/h4-5,8-9,14H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate?
ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate has a molecular weight of 325.37 g/mol, XLogP of 3.30, 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-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 90995777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).