ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate

C15H24N2O4 — CID 66937785

IUPACethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H24N2O4/c1-7-20-13(18)8-12-10(2)16-17(11(12)3)9-14(19)21-15(4,5)6/h7-9H2,1-6H3
InChIKeyLRRNDGNRJJMMCC-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate

ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate (PubChem CID 66937785) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate
PubChem CID66937785
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nameethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H24N2O4/c1-7-20-13(18)8-12-10(2)16-17(11(12)3)9-14(19)21-15(4,5)6/h7-9H2,1-6H3
InChIKeyLRRNDGNRJJMMCC-UHFFFAOYSA-N
XLogP1.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate (CID 66937785) is ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(CC(=O)OC(C)(C)C)c1C.
What is the InChIKey of ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate?
The InChIKey is LRRNDGNRJJMMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-7-20-13(18)8-12-10(2)16-17(11(12)3)9-14(19)21-15(4,5)6/h7-9H2,1-6H3.
What are the key properties of ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate?
ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate has a molecular weight of 296.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 66937785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).