1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol

C14H17N3O3 — CID 61349275

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
SMILESCn1cc(CNCC(O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H17N3O3/c1-17-8-10(6-16-17)5-15-7-12(18)11-2-3-13-14(4-11)20-9-19-13/h2-4,6,8,12,15,18H,5,7,9H2,1H3
InChIKeyMJYGUAXWQFBKJK-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.97
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol (PubChem CID 61349275) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
PubChem CID61349275
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
SMILESCn1cc(CNCC(O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H17N3O3/c1-17-8-10(6-16-17)5-15-7-12(18)11-2-3-13-14(4-11)20-9-19-13/h2-4,6,8,12,15,18H,5,7,9H2,1H3
InChIKeyMJYGUAXWQFBKJK-UHFFFAOYSA-N
XLogP0.97
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(1,3-benzodioxol-5-yl)-2-[(5-methylpyrazin-2-yl)methylamino]ethanol
CID 62846276
2-[(1-methylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 111440437
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol (CID 61349275) is 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol is Cn1cc(CNCC(O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol?
The InChIKey is MJYGUAXWQFBKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-8-10(6-16-17)5-15-7-12(18)11-2-3-13-14(4-11)20-9-19-13/h2-4,6,8,12,15,18H,5,7,9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol has a molecular weight of 275.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 61349275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).