2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C17H17N3O5 — CID 95584344

IUPAC2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@H](O)COc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C
InChIInChI=1S/C17H17N3O5/c1-10-11(2)19-20(17(22)14(10)6-18)7-12(21)8-23-13-3-4-15-16(5-13)25-9-24-15/h3-5,12,21H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyROURFJOTSHCMKG-LBPRGKRZSA-N
MW343.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 95584344) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID95584344
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@H](O)COc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C
InChIInChI=1S/C17H17N3O5/c1-10-11(2)19-20(17(22)14(10)6-18)7-12(21)8-23-13-3-4-15-16(5-13)25-9-24-15/h3-5,12,21H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyROURFJOTSHCMKG-LBPRGKRZSA-N
XLogP0.90
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 52502459
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
CID 9380353
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 94817569
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 95584344) is 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(C[C@H](O)COc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is ROURFJOTSHCMKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10-11(2)19-20(17(22)14(10)6-18)7-12(21)8-23-13-3-4-15-16(5-13)25-9-24-15/h3-5,12,21H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 343.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 95584344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).