3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine

C11H22N4OS — CID 113487227

IUPAC3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCCS(C)=O)c1N
InChIInChI=1S/C11H22N4OS/c1-8(2)15-11(10(12)9(3)14-15)13-6-5-7-17(4)16/h8,13H,5-7,12H2,1-4H3
InChIKeyQQGIYDWDPBAULI-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.54
Rot. Bonds6

About 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine

3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 113487227) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID113487227
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCCS(C)=O)c1N
InChIInChI=1S/C11H22N4OS/c1-8(2)15-11(10(12)9(3)14-15)13-6-5-7-17(4)16/h8,13H,5-7,12H2,1-4H3
InChIKeyQQGIYDWDPBAULI-UHFFFAOYSA-N
XLogP1.54
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine (CID 113487227) is 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCCCS(C)=O)c1N.
What is the InChIKey of 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is QQGIYDWDPBAULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-8(2)15-11(10(12)9(3)14-15)13-6-5-7-17(4)16/h8,13H,5-7,12H2,1-4H3.
What are the key properties of 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine?
3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 258.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 113487227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).