2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne

C21H35N3O5 — CID 157397448

IUPAC2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H6O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;1-2-3-4-6-8-7-5/h15H,1-14H2;5H,4H2,1H3
InChIKeyBMSXQXMFVJUNHL-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.62
Rot. Bonds9

About 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne

2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne (PubChem CID 157397448) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
PubChem CID157397448
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H6O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;1-2-3-4-6-8-7-5/h15H,1-14H2;5H,4H2,1H3
InChIKeyBMSXQXMFVJUNHL-UHFFFAOYSA-N
XLogP3.62
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.62
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'}

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Related Compounds

2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
CID 71711400
(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
CID 71711523
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-7,12-dioxa-6λ4-thia-3-azaspiro[5.6]dodec-9-ene-8,11-dione
CID 140665244
1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
CID 157415080
1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
CID 160903552
1-[4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethoxy)butyl]piperazin-1-yl]ethanone
CID 123849625
(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
CID 134607217
1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole
CID 158770845
4-methyl-6-(4-piperidin-1-ylbutoxy)pyrimidine
CID 142664562
6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxymethyl)pyridine-3-carbonitrile
CID 53392102

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The IUPAC name of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne (CID 157397448) is 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne.
What is the SMILES notation for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The canonical SMILES for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne is CC#CCOOOO.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2.
What is the InChIKey of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
The InChIKey is BMSXQXMFVJUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.C4H6O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;1-2-3-4-6-8-7-5/h15H,1-14H2;5H,4H2,1H3.
What are the key properties of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne?
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne has a molecular weight of 409.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne is sourced from PubChem (CID 157397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).