(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone

C11H17N3OS — CID 115617368

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCSC(C)C1
InChIInChI=1S/C11H17N3OS/c1-7-6-14(4-5-16-7)11(15)10-8(2)12-13-9(10)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKWLXXDFBLUXZDE-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.60
Rot. Bonds1

About (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115617368) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115617368
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCSC(C)C1
InChIInChI=1S/C11H17N3OS/c1-7-6-14(4-5-16-7)11(15)10-8(2)12-13-9(10)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKWLXXDFBLUXZDE-UHFFFAOYSA-N
XLogP1.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 104976335
(3,4-dihydroxypyrrolidin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 106673072
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968876
(3-amino-4-methylpyrrolidin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 103575800
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114238132
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 79026084
1-[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 55003136
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 43582071
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 54877452
(3,5-dimethyl-1H-pyrazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205635
(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
CID 97007221
5-(2-methylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 115730350

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone (CID 115617368) is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone is Cc1n[nH]c(C)c1C(=O)N1CCSC(C)C1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is KWLXXDFBLUXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7-6-14(4-5-16-7)11(15)10-8(2)12-13-9(10)3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 239.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115617368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).