1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one

C16H22N3OS+ — CID 6933369

IUPAC1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
SMILESCc1c(C[NH+]2CCSCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3/p+1
InChIKeyQZFZXGCUOYQPFG-UHFFFAOYSA-O
MW304.44 g/mol
LogP0.62
Rot. Bonds3

About 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one (PubChem CID 6933369) has the molecular formula C16H22N3OS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
PubChem CID6933369
Molecular FormulaC16H22N3OS+
Molecular Weight304.44 g/mol
Exact Mass304.15
IUPAC Name1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
SMILESCc1c(C[NH+]2CCSCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3/p+1
InChIKeyQZFZXGCUOYQPFG-UHFFFAOYSA-O
XLogP0.62
TPSA31.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
1,5-dimethyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 743351
benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
CID 7445102
1,5-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]-2-phenylpyrazol-3-one
CID 74241659
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 91302146
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-ium-4-ylacetamide
CID 4169686

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one (CID 6933369) is 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one is Cc1c(C[NH+]2CCSCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one?
The InChIKey is QZFZXGCUOYQPFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3/p+1.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one has a molecular weight of 304.44 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 6933369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).