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

C21H32N4O5 — CID 160903552

IUPAC1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
SMILESCC#CCOOOO.CN1CCN(CCCCOCc2cc3ccccn3n2)CC1
InChIInChI=1S/C17H26N4O.C4H6O4/c1-19-9-11-20(12-10-19)7-4-5-13-22-15-16-14-17-6-2-3-8-21(17)18-16;1-2-3-4-6-8-7-5/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3;5H,4H2,1H3
InChIKeySPVFJPJRGHRTMY-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.24
Rot. Bonds10

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

1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine (PubChem CID 160903552) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
PubChem CID160903552
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
SMILESCC#CCOOOO.CN1CCN(CCCCOCc2cc3ccccn3n2)CC1
InChIInChI=1S/C17H26N4O.C4H6O4/c1-19-9-11-20(12-10-19)7-4-5-13-22-15-16-14-17-6-2-3-8-21(17)18-16;1-2-3-4-6-8-7-5/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3;5H,4H2,1H3
InChIKeySPVFJPJRGHRTMY-UHFFFAOYSA-N
XLogP2.24
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[4-(4-tert-butylpiperidin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 159617536
N-(cyclopropylmethyl)-N-propyl-4-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)butan-1-amine;1-hydroperoxyperoxybut-2-yne
CID 159582103
1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
CID 157415080
ethane;3-[4-(4-methylpiperazin-1-yl)butoxymethyl]-1,2-oxazole
CID 142390718
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
bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71711950
bis((Z)-but-2-enedioic acid);2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethoxy]pyrazolo[1,5-a]pyridine
CID 71712150

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine?
The IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine (CID 160903552) is 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine.
What is the SMILES notation for 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine?
The canonical SMILES for 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine is CC#CCOOOO.CN1CCN(CCCCOCc2cc3ccccn3n2)CC1.
What is the InChIKey of 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine?
The InChIKey is SPVFJPJRGHRTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.C4H6O4/c1-19-9-11-20(12-10-19)7-4-5-13-22-15-16-14-17-6-2-3-8-21(17)18-16;1-2-3-4-6-8-7-5/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3;5H,4H2,1H3.
What are the key properties of 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine?
1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine has a molecular weight of 420.51 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 160903552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).