3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile

C10H17N5O2S — CID 102825730

IUPAC3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile
SMILESCCCNc1nn(CCC#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C10H17N5O2S/c1-3-6-13-10-8(18(2,16)17)9(12)15(14-10)7-4-5-11/h3-4,6-7,12H2,1-2H3,(H,13,14)
InChIKeyDIFZKGLPSYZYTP-UHFFFAOYSA-N
MW271.35 g/mol
LogP0.60
Rot. Bonds6

About 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile

3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile (PubChem CID 102825730) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile
PubChem CID102825730
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile
SMILESCCCNc1nn(CCC#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C10H17N5O2S/c1-3-6-13-10-8(18(2,16)17)9(12)15(14-10)7-4-5-11/h3-4,6-7,12H2,1-2H3,(H,13,14)
InChIKeyDIFZKGLPSYZYTP-UHFFFAOYSA-N
XLogP0.60
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile (CID 102825730) is 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile is CCCNc1nn(CCC#N)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile?
The InChIKey is DIFZKGLPSYZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-3-6-13-10-8(18(2,16)17)9(12)15(14-10)7-4-5-11/h3-4,6-7,12H2,1-2H3,(H,13,14).
What are the key properties of 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile?
3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile has a molecular weight of 271.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 102825730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).