(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol

C15H19N3O4 — CID 95352501

IUPAC(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
SMILESO[C@H](CNCCn1cccn1)COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O4/c19-12(9-16-5-7-18-6-1-4-17-18)10-20-13-2-3-14-15(8-13)22-11-21-14/h1-4,6,8,12,16,19H,5,7,9-11H2/t12-/m1/s1
InChIKeyWEWBKRHBSHJJNW-GFCCVEGCSA-N
MW305.33 g/mol
LogP0.64
Rot. Bonds8

About (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol (PubChem CID 95352501) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
PubChem CID95352501
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
SMILESO[C@H](CNCCn1cccn1)COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19N3O4/c19-12(9-16-5-7-18-6-1-4-17-18)10-20-13-2-3-14-15(8-13)22-11-21-14/h1-4,6,8,12,16,19H,5,7,9-11H2/t12-/m1/s1
InChIKeyWEWBKRHBSHJJNW-GFCCVEGCSA-N
XLogP0.64
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(2-chlorophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 61462609
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-ethoxy-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 63932971
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol
CID 133305414
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol
CID 95311202
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol (CID 95352501) is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol is O[C@H](CNCCn1cccn1)COc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The InChIKey is WEWBKRHBSHJJNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-12(9-16-5-7-18-6-1-4-17-18)10-20-13-2-3-14-15(8-13)22-11-21-14/h1-4,6,8,12,16,19H,5,7,9-11H2/t12-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol has a molecular weight of 305.33 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol is sourced from PubChem (CID 95352501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).