tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H33N3O5 — CID 88897475

IUPACtert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOOCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O5/c1-5-27-28-15-17-14-24(18-8-6-7-13-26-18)22-19(17)16-9-11-23(12-10-16)20(25)29-21(2,3)4/h9,14,18H,5-8,10-13,15H2,1-4H3
InChIKeyUZRGHYKBOGWUNT-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88897475) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88897475
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOOCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O5/c1-5-27-28-15-17-14-24(18-8-6-7-13-26-18)22-19(17)16-9-11-23(12-10-16)20(25)29-21(2,3)4/h9,14,18H,5-8,10-13,15H2,1-4H3
InChIKeyUZRGHYKBOGWUNT-UHFFFAOYSA-N
XLogP4.07
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 118963120
tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971577
Tert-butyl 3,3-difluoro-4-[1-(oxan-2-yl)pyrazol-3-yl]-2,6-dihydropyridine-1-carboxylate
CID 176308529
tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58486612
tert-butyl 4-(4-(ethoxycarbonyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 66897599
tert-butyl 4-(4-(hydroxymethyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 66897706
1-methyl-4-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine
CID 70961449
tert-butyl 4-(4-formyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 86658791
tert-butyl N-(2-[[(3-[3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460338
tert-butyl N-{2-[({3-[(3R)-3-[(tert-butyldimethylsilyl)oxy]-4,4-dimethylcyclohex-1-en-1-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl}methyl)(methyl)amino]ethyl}-N-methylcarbamate
CID 90460396
tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90460646
(R/S) tert-butyl N-(2-[[(3-[1,4-dioxaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88897475) is tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOOCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UZRGHYKBOGWUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-5-27-28-15-17-14-24(18-8-6-7-13-26-18)22-19(17)16-9-11-23(12-10-16)20(25)29-21(2,3)4/h9,14,18H,5-8,10-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88897475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).