1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine

C12H24N4O2S — CID 102826037

IUPAC1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCCCn1nc(NCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H24N4O2S/c1-5-6-7-16-11(13)10(19(4,17)18)12(15-16)14-8-9(2)3/h9H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyDVTKXYYAHKMPKH-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.74
Rot. Bonds7

About 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine

1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102826037) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102826037
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCCCn1nc(NCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H24N4O2S/c1-5-6-7-16-11(13)10(19(4,17)18)12(15-16)14-8-9(2)3/h9H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyDVTKXYYAHKMPKH-UHFFFAOYSA-N
XLogP1.74
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine (CID 102826037) is 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine is CCCCn1nc(NCC(C)C)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is DVTKXYYAHKMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-5-6-7-16-11(13)10(19(4,17)18)12(15-16)14-8-9(2)3/h9H,5-8,13H2,1-4H3,(H,14,15).
What are the key properties of 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine?
1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 288.42 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-N-(2-methylpropyl)-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).