4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C17H25N3O2S — CID 111440298

IUPAC4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCSC(CO)C(C)NCc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H25N3O2S/c1-12(16(11-21)23-4)18-10-15-13(2)19(3)20(17(15)22)14-8-6-5-7-9-14/h5-9,12,16,18,21H,10-11H2,1-4H3
InChIKeyBCQAJUOJEGIEFD-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.69
Rot. Bonds7

About 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 111440298) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID111440298
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCSC(CO)C(C)NCc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H25N3O2S/c1-12(16(11-21)23-4)18-10-15-13(2)19(3)20(17(15)22)14-8-6-5-7-9-14/h5-9,12,16,18,21H,10-11H2,1-4H3
InChIKeyBCQAJUOJEGIEFD-UHFFFAOYSA-N
XLogP1.69
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 91302146
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
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
CID 119122693
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one
CID 86791924
1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one
CID 119110847
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 38050493
4-amino-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 118332419

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 111440298) is 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CSC(CO)C(C)NCc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BCQAJUOJEGIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(16(11-21)23-4)18-10-15-13(2)19(3)20(17(15)22)14-8-6-5-7-9-14/h5-9,12,16,18,21H,10-11H2,1-4H3.
What are the key properties of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 335.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 111440298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).