4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile

C18H24N4OS — CID 110010804

IUPAC4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCSCC(CCO)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H24N4OS/c1-13(21-16(8-9-23)12-24-3)18-11-20-22(14(18)2)17-6-4-15(10-19)5-7-17/h4-7,11,13,16,21,23H,8-9,12H2,1-3H3
InChIKeyGFLZWLMHNZWAAE-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.82
Rot. Bonds8

About 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile

4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 110010804) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
PubChem CID110010804
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCSCC(CCO)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H24N4OS/c1-13(21-16(8-9-23)12-24-3)18-11-20-22(14(18)2)17-6-4-15(10-19)5-7-17/h4-7,11,13,16,21,23H,8-9,12H2,1-3H3
InChIKeyGFLZWLMHNZWAAE-UHFFFAOYSA-N
XLogP2.82
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110010060
4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 93270263
4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110011078
4-[4-[(1S)-1-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 129446448
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
N-ethyl-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 61273138
4-[4-[1-(4-cyclopropyl-2,5-dioxoimidazolidin-1-yl)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 102563152
2-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethylamino]pyridine-3-carbonitrile
CID 42956123
2-[[(1R)-1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]amino]pyridine-3-carbonitrile
CID 38744969
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 25384796
3-[1-(furan-2-yl)ethylamino]-4-methylsulfanylbutan-1-ol
CID 115723211
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile (CID 110010804) is 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile is CSCC(CCO)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is GFLZWLMHNZWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13(21-16(8-9-23)12-24-3)18-11-20-22(14(18)2)17-6-4-15(10-19)5-7-17/h4-7,11,13,16,21,23H,8-9,12H2,1-3H3.
What are the key properties of 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 344.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 110010804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).