2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

C23H25N5O3 — CID 126864322

IUPAC2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(C1Cc2ccccc2CO1)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C23H25N5O3/c29-22-7-6-21(27-11-3-10-24-27)25-28(22)15-17-8-12-26(13-9-17)23(30)20-14-18-4-1-2-5-19(18)16-31-20/h1-7,10-11,17,20H,8-9,12-16H2
InChIKeySKQWXFFGGDEESC-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.81
Rot. Bonds4

About 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one

2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126864322) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126864322
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(C1Cc2ccccc2CO1)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C23H25N5O3/c29-22-7-6-21(27-11-3-10-24-27)25-28(22)15-17-8-12-26(13-9-17)23(30)20-14-18-4-1-2-5-19(18)16-31-20/h1-7,10-11,17,20H,8-9,12-16H2
InChIKeySKQWXFFGGDEESC-UHFFFAOYSA-N
XLogP1.81
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916097
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
2-[[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864316
2-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864315
2-[[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864291
2-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864421
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864560
2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863164
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
2-[[1-(1,2,4-oxadiazol-5-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864477

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126864322) is 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is O=C(C1Cc2ccccc2CO1)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is SKQWXFFGGDEESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-22-7-6-21(27-11-3-10-24-27)25-28(22)15-17-8-12-26(13-9-17)23(30)20-14-18-4-1-2-5-19(18)16-31-20/h1-7,10-11,17,20H,8-9,12-16H2.
What are the key properties of 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 419.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).