1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine

C12H23N5O2S — CID 102826070

IUPAC1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine
SMILESCCC(C)n1nc(N2CCNCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H23N5O2S/c1-4-9(2)17-11(13)10(20(3,18)19)12(15-17)16-7-5-14-6-8-16/h9,14H,4-8,13H2,1-3H3
InChIKeyDDYBGZMTWXZJGG-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.25
Rot. Bonds4

About 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine

1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine (PubChem CID 102826070) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine
PubChem CID102826070
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine
SMILESCCC(C)n1nc(N2CCNCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H23N5O2S/c1-4-9(2)17-11(13)10(20(3,18)19)12(15-17)16-7-5-14-6-8-16/h9,14H,4-8,13H2,1-3H3
InChIKeyDDYBGZMTWXZJGG-UHFFFAOYSA-N
XLogP0.25
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine?
The IUPAC name of 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine (CID 102826070) is 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine.
What is the SMILES notation for 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine?
The canonical SMILES for 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine is CCC(C)n1nc(N2CCNCC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine?
The InChIKey is DDYBGZMTWXZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-4-9(2)17-11(13)10(20(3,18)19)12(15-17)16-7-5-14-6-8-16/h9,14H,4-8,13H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine?
1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine has a molecular weight of 301.42 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylsulfonyl-3-piperazin-1-ylpyrazol-5-amine is sourced from PubChem (CID 102826070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).