1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one

C21H30N6O2 — CID 126864542

IUPAC1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H30N6O2/c28-20-5-2-1-3-11-25(20)16-15-24-13-8-18(9-14-24)17-27-21(29)7-6-19(23-27)26-12-4-10-22-26/h4,6-7,10,12,18H,1-3,5,8-9,11,13-17H2
InChIKeyKUXCBPKZFGEXGZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one

1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126864542) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126864542
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H30N6O2/c28-20-5-2-1-3-11-25(20)16-15-24-13-8-18(9-14-24)17-27-21(29)7-6-19(23-27)26-12-4-10-22-26/h4,6-7,10,12,18H,1-3,5,8-9,11,13-17H2
InChIKeyKUXCBPKZFGEXGZ-UHFFFAOYSA-N
XLogP1.54
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864543
2-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864375
2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864421
2-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864435
6-pyrazol-1-yl-2-[[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864509
6-pyrazol-1-yl-2-[[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864466
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864560
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
2-[[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864442
6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864521
2-[[1-(1,2-oxazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864517
2-[[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864526

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126864542) is 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1.
What is the InChIKey of 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is KUXCBPKZFGEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c28-20-5-2-1-3-11-25(20)16-15-24-13-8-18(9-14-24)17-27-21(29)7-6-19(23-27)26-12-4-10-22-26/h4,6-7,10,12,18H,1-3,5,8-9,11,13-17H2.
What are the key properties of 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 398.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126864542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).