ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate

C20H22N2O3 — CID 6620926

IUPACethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c1-3-24-20(23)14-25-18-11-9-16(10-12-18)19-13-15(2)21-22(19)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3
InChIKeyRXCVAYSJNKDUCI-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate

ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate (PubChem CID 6620926) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate
PubChem CID6620926
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c1-3-24-20(23)14-25-18-11-9-16(10-12-18)19-13-15(2)21-22(19)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3
InChIKeyRXCVAYSJNKDUCI-UHFFFAOYSA-N
XLogP3.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate (CID 6620926) is ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate is CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate?
The InChIKey is RXCVAYSJNKDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-24-20(23)14-25-18-11-9-16(10-12-18)19-13-15(2)21-22(19)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate?
ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate has a molecular weight of 338.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate is sourced from PubChem (CID 6620926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).