6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

C21H26N6O2 — CID 126864521

IUPAC6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C21H26N6O2/c28-21-7-6-20(26-11-3-10-22-26)23-27(21)14-16-8-12-25(13-9-16)15-18-17-4-1-2-5-19(17)29-24-18/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2
InChIKeyDYJDCDQMCJXVFK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.21
Rot. Bonds5

About 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126864521) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126864521
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CC1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C21H26N6O2/c28-21-7-6-20(26-11-3-10-22-26)23-27(21)14-16-8-12-25(13-9-16)15-18-17-4-1-2-5-19(17)29-24-18/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2
InChIKeyDYJDCDQMCJXVFK-UHFFFAOYSA-N
XLogP2.21
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-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-(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
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
2-[[1-(1,2,4-oxadiazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864477
2-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864481
2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864543
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
2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864968
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542
2-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864435
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864560

Frequently Asked Questions

What is the IUPAC name of 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 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) is 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is O=c1ccc(-n2cccn2)nn1CC1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is DYJDCDQMCJXVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-21-7-6-20(26-11-3-10-22-26)23-27(21)14-16-8-12-25(13-9-16)15-18-17-4-1-2-5-19(17)29-24-18/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2.
What are the key properties of 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 394.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-2-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126864521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).