ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate

C21H22N2O3 — CID 158501213

IUPACethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)n1C
InChIInChI=1S/C21H22N2O3/c1-3-26-21(25)19-18(14-16-10-6-4-7-11-16)20(24)23(22(19)2)15-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyHJXMMBVLGIQKBY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds6

About ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate

ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate (PubChem CID 158501213) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate
PubChem CID158501213
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)n1C
InChIInChI=1S/C21H22N2O3/c1-3-26-21(25)19-18(14-16-10-6-4-7-11-16)20(24)23(22(19)2)15-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyHJXMMBVLGIQKBY-UHFFFAOYSA-N
XLogP3.00
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate?
The IUPAC name of ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate (CID 158501213) is ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate is CCOC(=O)c1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)n1C.
What is the InChIKey of ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate?
The InChIKey is HJXMMBVLGIQKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-26-21(25)19-18(14-16-10-6-4-7-11-16)20(24)23(22(19)2)15-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate?
ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 158501213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).