2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne

C25H39N3O5 — CID 159617536

IUPAC2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.CC(C)(C)C1CCN(CCCCOCc2cc3ccccn3n2)CC1
InChIInChI=1S/C21H33N3O.C4H6O4/c1-21(2,3)18-9-13-23(14-10-18)11-6-7-15-25-17-19-16-20-8-4-5-12-24(20)22-19;1-2-3-4-6-8-7-5/h4-5,8,12,16,18H,6-7,9-11,13-15,17H2,1-3H3;5H,4H2,1H3
InChIKeyMNLWUWUVGROEDZ-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.75
Rot. Bonds10

About 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne

2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne (PubChem CID 159617536) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne.

Molecular Properties

Compound Name2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
PubChem CID159617536
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.CC(C)(C)C1CCN(CCCCOCc2cc3ccccn3n2)CC1
InChIInChI=1S/C21H33N3O.C4H6O4/c1-21(2,3)18-9-13-23(14-10-18)11-6-7-15-25-17-19-16-20-8-4-5-12-24(20)22-19;1-2-3-4-6-8-7-5/h4-5,8,12,16,18H,6-7,9-11,13-15,17H2,1-3H3;5H,4H2,1H3
InChIKeyMNLWUWUVGROEDZ-UHFFFAOYSA-N
XLogP4.75
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
CID 160903552
N-(cyclopropylmethyl)-N-propyl-4-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)butan-1-amine;1-hydroperoxyperoxybut-2-yne
CID 159582103
2-(ethoxymethyl)pyrazolo[1,5-a]pyridine;yttrium
CID 140665183
2-[4-(azepan-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712215
methane;2-(4-piperidin-1-ylbutoxy)pyrazolo[1,5-a]pyridine
CID 158648204
oxalic acid;2-(4-pyrrolidin-1-ylbutoxy)pyrazolo[1,5-a]pyridine
CID 71711797
2-[4-(4-piperidin-1-ylpiperidin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712010
pyrazolo[1,5-a]pyridin-2-ylmethanol
CID 12669575
pyrazolo[1,5-a]pyridin-2-ylmethanol;hydrochloride
CID 74890074
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
2-(4-ethoxyphenoxy)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 90571442
bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71711950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The IUPAC name of 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne (CID 159617536) is 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne.
What is the SMILES notation for 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The canonical SMILES for 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne is CC#CCOOOO.CC(C)(C)C1CCN(CCCCOCc2cc3ccccn3n2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The InChIKey is MNLWUWUVGROEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.C4H6O4/c1-21(2,3)18-9-13-23(14-10-18)11-6-7-15-25-17-19-16-20-8-4-5-12-24(20)22-19;1-2-3-4-6-8-7-5/h4-5,8,12,16,18H,6-7,9-11,13-15,17H2,1-3H3;5H,4H2,1H3.
What are the key properties of 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne has a molecular weight of 461.60 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne is sourced from PubChem (CID 159617536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).