1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride

C20H28ClN3O4 — CID 138959905

IUPAC1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCOC(Cn3cc(C)cn3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-15-9-21-23(10-15)13-20-12-22(7-8-26-20)11-18(25)14-27-19-5-3-17(4-6-19)16(2)24;/h3-6,9-10,18,20,25H,7-8,11-14H2,1-2H3;1H
InChIKeyIJZYPIWYOJFGHD-UHFFFAOYSA-N
MW409.91 g/mol
LogP1.96
Rot. Bonds8

About 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride

1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride (PubChem CID 138959905) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride
PubChem CID138959905
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCOC(Cn3cc(C)cn3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-15-9-21-23(10-15)13-20-12-22(7-8-26-20)11-18(25)14-27-19-5-3-17(4-6-19)16(2)24;/h3-6,9-10,18,20,25H,7-8,11-14H2,1-2H3;1H
InChIKeyIJZYPIWYOJFGHD-UHFFFAOYSA-N
XLogP1.96
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone
CID 138959906
1-(4-chlorophenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959888
(2R)-1-(4-fluorophenoxy)-3-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 100841995
1-(2,3-dihydro-1H-inden-5-yloxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959898
1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959921
1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959874
(2S)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425582
(2S)-1-(4-methoxyphenoxy)-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843595
(2S)-1-[(2R)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]-3-phenoxypropan-2-ol
CID 92985064
(1S)-2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-phenylethanol
CID 100841984
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95329378
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride (CID 138959905) is 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(OCC(O)CN2CCOC(Cn3cc(C)cn3)C2)cc1.Cl.
What is the InChIKey of 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride?
The InChIKey is IJZYPIWYOJFGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.ClH/c1-15-9-21-23(10-15)13-20-12-22(7-8-26-20)11-18(25)14-27-19-5-3-17(4-6-19)16(2)24;/h3-6,9-10,18,20,25H,7-8,11-14H2,1-2H3;1H.
What are the key properties of 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride?
1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 138959905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).