(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid

C17H25N3O5S — CID 174216123

IUPAC(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid
SMILESCOCn1cc([C@H]2CNC[C@@H](C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H17N3O2.C7H8O3S/c1-8-3-11-5-10(15-8)9-4-12-13(6-9)7-14-2;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11H,3,5,7H2,1-2H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1
InChIKeyZEGLFWFNKSHZMJ-GHXDPTCOSA-N
MW383.47 g/mol
LogP1.78
Rot. Bonds4

About (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid

(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid (PubChem CID 174216123) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid
PubChem CID174216123
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid
SMILESCOCn1cc([C@H]2CNC[C@@H](C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H17N3O2.C7H8O3S/c1-8-3-11-5-10(15-8)9-4-12-13(6-9)7-14-2;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11H,3,5,7H2,1-2H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1
InChIKeyZEGLFWFNKSHZMJ-GHXDPTCOSA-N
XLogP1.78
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 177322255
5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid
CID 162320329
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510179
4-methylbenzenesulfonic acid;3-[(2R,5R)-5-methyloxolan-2-yl]propan-1-amine
CID 87514386
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid?
The IUPAC name of (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid (CID 174216123) is (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid is COCn1cc([C@H]2CNC[C@@H](C)O2)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid?
The InChIKey is ZEGLFWFNKSHZMJ-GHXDPTCOSA-N. The full InChI is InChI=1S/C10H17N3O2.C7H8O3S/c1-8-3-11-5-10(15-8)9-4-12-13(6-9)7-14-2;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11H,3,5,7H2,1-2H3;2-5H,1H3,(H,8,9,10)/t8-,10-;/m1./s1.
What are the key properties of (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid?
(2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid has a molecular weight of 383.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174216123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).