5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C11H18N4OS — CID 114163538

IUPAC5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCSCC(C)(O)CNc1c(C#N)c(C)nn1C
InChIInChI=1S/C11H18N4OS/c1-8-9(5-12)10(15(3)14-8)13-6-11(2,16)7-17-4/h13,16H,6-7H2,1-4H3
InChIKeyFUXDAYHODSWSFS-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.13
Rot. Bonds5

About 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 114163538) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID114163538
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCSCC(C)(O)CNc1c(C#N)c(C)nn1C
InChIInChI=1S/C11H18N4OS/c1-8-9(5-12)10(15(3)14-8)13-6-11(2,16)7-17-4/h13,16H,6-7H2,1-4H3
InChIKeyFUXDAYHODSWSFS-UHFFFAOYSA-N
XLogP1.13
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 114163538) is 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is CSCC(C)(O)CNc1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is FUXDAYHODSWSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-9(5-12)10(15(3)14-8)13-6-11(2,16)7-17-4/h13,16H,6-7H2,1-4H3.
What are the key properties of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 114163538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).