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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Related Compounds

ethyl 2-[4-(4-cyano-3-methylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 69258943
ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 71020571
ethyl 2-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]acetate
CID 71187256
2-[4-(4-cyano-3-methylphenoxy)-3,5-dicyclopropylpyrazol-1-yl]acetic acid
CID 69257439
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
CID 69174067
ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
CID 130322768
ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
CID 130300163
ethyl 2-[(4R)-4-(4-cyanophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887292
ethyl 2-(3-cyclopropylpyrazol-1-yl)acetate
CID 25247560
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
CID 57048268
ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate
CID 126833774

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).