benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C20H26N4O4 — CID 53397606

IUPACbenzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCOC(=O)CCNCc1cc2n(n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H26N4O4/c1-2-27-19(25)8-9-21-13-17-12-18-14-23(10-11-24(18)22-17)20(26)28-15-16-6-4-3-5-7-16/h3-7,12,21H,2,8-11,13-15H2,1H3
InChIKeyMZUZIWFODGFDJG-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.08
Rot. Bonds8

About benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 53397606) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID53397606
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namebenzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCOC(=O)CCNCc1cc2n(n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H26N4O4/c1-2-27-19(25)8-9-21-13-17-12-18-14-23(10-11-24(18)22-17)20(26)28-15-16-6-4-3-5-7-16/h3-7,12,21H,2,8-11,13-15H2,1H3
InChIKeyMZUZIWFODGFDJG-UHFFFAOYSA-N
XLogP2.08
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylmethoxyethanone
CID 91785016
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
CID 72703429
benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622172
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(4-ethoxyphenyl)methanone
CID 74233678
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 167722559
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-[[5-[2-oxo-2-(2-phenylethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 121499645
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 2-[4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166766319

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 53397606) is benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCOC(=O)CCNCc1cc2n(n1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MZUZIWFODGFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-2-27-19(25)8-9-21-13-17-12-18-14-23(10-11-24(18)22-17)20(26)28-15-16-6-4-3-5-7-16/h3-7,12,21H,2,8-11,13-15H2,1H3.
What are the key properties of benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 53397606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).