1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine

C9H18N4OS — CID 103078897

IUPAC1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine
SMILESCC(CCNc1nn(C)cc1N)S(C)=O
InChIInChI=1S/C9H18N4OS/c1-7(15(3)14)4-5-11-9-8(10)6-13(2)12-9/h6-7H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyNEPOXRLIIPPMEE-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.57
Rot. Bonds5

About 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine

1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine (PubChem CID 103078897) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine
PubChem CID103078897
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine
SMILESCC(CCNc1nn(C)cc1N)S(C)=O
InChIInChI=1S/C9H18N4OS/c1-7(15(3)14)4-5-11-9-8(10)6-13(2)12-9/h6-7H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyNEPOXRLIIPPMEE-UHFFFAOYSA-N
XLogP0.57
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butyl-1-methylpyrazole-3,4-diamine
CID 90481031
3-N-(3-fluoro-3-methylbutyl)-1-methylpyrazole-3,4-diamine
CID 164654726
5-[(4-amino-1-methylpyrazol-3-yl)amino]pentanamide
CID 106234066
4-[(4-amino-1-methylpyrazol-3-yl)amino]-3-methylbutan-1-ol
CID 103078659
1-methyl-3-N-(2-pyrrolidin-1-ylpropyl)pyrazole-3,4-diamine
CID 103078748
3-N-[2-(dimethylamino)-2-methylpropyl]-1-methylpyrazole-3,4-diamine
CID 103078310
2-chloro-6-methyl-4-N-(3-methylsulfinylbutyl)pyrimidine-4,5-diamine
CID 114043968
3-N-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazole-3,4-diamine
CID 103078331
4-N-(3-methylsulfinylbutyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 113490930
1-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-3,4-diamine
CID 103078356
3-N-tert-butyl-1-methylpyrazole-3,4-diamine
CID 103077897
6-N,2,5-trimethyl-4-N-(3-methylsulfinylbutyl)pyrimidine-4,6-diamine
CID 113490924

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine?
The IUPAC name of 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine (CID 103078897) is 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine.
What is the SMILES notation for 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine?
The canonical SMILES for 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine is CC(CCNc1nn(C)cc1N)S(C)=O.
What is the InChIKey of 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine?
The InChIKey is NEPOXRLIIPPMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7(15(3)14)4-5-11-9-8(10)6-13(2)12-9/h6-7H,4-5,10H2,1-3H3,(H,11,12).
What are the key properties of 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine?
1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine has a molecular weight of 230.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine is sourced from PubChem (CID 103078897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).