2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol

C14H17N3O3 — CID 64830371

IUPAC2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNCc2cccc3c2OCO3)cn1
InChIInChI=1S/C14H17N3O3/c18-5-4-17-9-11(7-16-17)6-15-8-12-2-1-3-13-14(12)20-10-19-13/h1-3,7,9,15,18H,4-6,8,10H2
InChIKeyOAVPPTIRWYTDEN-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.89
Rot. Bonds6

About 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol

2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol (PubChem CID 64830371) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol
PubChem CID64830371
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNCc2cccc3c2OCO3)cn1
InChIInChI=1S/C14H17N3O3/c18-5-4-17-9-11(7-16-17)6-15-8-12-2-1-3-13-14(12)20-10-19-13/h1-3,7,9,15,18H,4-6,8,10H2
InChIKeyOAVPPTIRWYTDEN-UHFFFAOYSA-N
XLogP0.89
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(2-chlorophenyl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 64829934
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrol-3-yl)methanamine
CID 66416151
2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
2-[4-[[(6-methyl-2-pyridinyl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 64828655
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]pyrazol-1-yl]ethanol
CID 64831314
2-[4-[(2-phenylethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830530
2-[4-[[(5-bromothiophen-2-yl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 64829996
2-[[(1-propylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126965886
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol (CID 64830371) is 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNCc2cccc3c2OCO3)cn1.
What is the InChIKey of 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is OAVPPTIRWYTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-5-4-17-9-11(7-16-17)6-15-8-12-2-1-3-13-14(12)20-10-19-13/h1-3,7,9,15,18H,4-6,8,10H2.
What are the key properties of 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 275.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).