2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

C19H27N5O3 — CID 126864560

IUPAC2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(CC2COCCOC2)CC1
InChIInChI=1S/C19H27N5O3/c25-19-3-2-18(23-7-1-6-20-23)21-24(19)13-16-4-8-22(9-5-16)12-17-14-26-10-11-27-15-17/h1-3,6-7,16-17H,4-5,8-15H2
InChIKeyOWYNMTLVRAADDH-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.80
Rot. Bonds5

About 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126864560) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126864560
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(CC2COCCOC2)CC1
InChIInChI=1S/C19H27N5O3/c25-19-3-2-18(23-7-1-6-20-23)21-24(19)13-16-4-8-22(9-5-16)12-17-14-26-10-11-27-15-17/h1-3,6-7,16-17H,4-5,8-15H2
InChIKeyOWYNMTLVRAADDH-UHFFFAOYSA-N
XLogP0.80
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one with MolForge

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Related Compounds

6-pyrazol-1-yl-2-[[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864466
2-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864435
2-[[1-(1,2-oxazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864517
2-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864375
2-[[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864526
2-[[1-(1,2,4-oxadiazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864477
2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864421
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864438
2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864543
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
2-[[1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864492
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126864560) is 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is O=c1ccc(-n2cccn2)nn1CC1CCN(CC2COCCOC2)CC1.
What is the InChIKey of 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is OWYNMTLVRAADDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c25-19-3-2-18(23-7-1-6-20-23)21-24(19)13-16-4-8-22(9-5-16)12-17-14-26-10-11-27-15-17/h1-3,6-7,16-17H,4-5,8-15H2.
What are the key properties of 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 373.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126864560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).