2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one

C20H21N5O4 — CID 126940514

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1C1COCC1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N5O4/c26-20-5-4-19(24-7-1-6-22-24)23-25(20)16-13-27-12-15(16)21-11-14-2-3-17-18(10-14)29-9-8-28-17/h1-7,10,15-16,21H,8-9,11-13H2
InChIKeyKWQZNXDNEMBMLT-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126940514) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126940514
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1C1COCC1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N5O4/c26-20-5-4-19(24-7-1-6-22-24)23-25(20)16-13-27-12-15(16)21-11-14-2-3-17-18(10-14)29-9-8-28-17/h1-7,10,15-16,21H,8-9,11-13H2
InChIKeyKWQZNXDNEMBMLT-UHFFFAOYSA-N
XLogP0.93
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one with MolForge

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Related Compounds

N-[4-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)oxolan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126940457
2-[4-(isoquinolin-1-ylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one
CID 126940480
2-[4-[(3-methylquinoxalin-2-yl)amino]oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one
CID 126940482
3,5-dimethyl-N-[4-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)oxolan-3-yl]-1H-pyrazole-4-sulfonamide
CID 126940460
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclohexyl]pyridazin-3-one
CID 126934402
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937019
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215
(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine
CID 128976636
2-[4-[(4-methoxyphenyl)methylamino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126939365
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
6-cyclopropyl-2-[4-(quinolin-4-ylmethylamino)oxolan-3-yl]pyridazin-3-one
CID 126939070
2-[4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methylamino]oxolan-3-yl]-6-methylpyridazin-3-one
CID 126938880

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one (CID 126940514) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one is O=c1ccc(-n2cccn2)nn1C1COCC1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is KWQZNXDNEMBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-20-5-4-19(24-7-1-6-22-24)23-25(20)16-13-27-12-15(16)21-11-14-2-3-17-18(10-14)29-9-8-28-17/h1-7,10,15-16,21H,8-9,11-13H2.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 395.42 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)oxolan-3-yl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126940514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).