5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile

C12H19N5O3S — CID 102796673

IUPAC5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(N2CCCC(O)C2)c(C#N)c1N
InChIInChI=1S/C12H19N5O3S/c1-21(19,20)6-5-17-11(14)10(7-13)12(15-17)16-4-2-3-9(18)8-16/h9,18H,2-6,8,14H2,1H3
InChIKeyVSNBEAVXPKLARO-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.66
Rot. Bonds4

About 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile

5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (PubChem CID 102796673) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
PubChem CID102796673
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(N2CCCC(O)C2)c(C#N)c1N
InChIInChI=1S/C12H19N5O3S/c1-21(19,20)6-5-17-11(14)10(7-13)12(15-17)16-4-2-3-9(18)8-16/h9,18H,2-6,8,14H2,1H3
InChIKeyVSNBEAVXPKLARO-UHFFFAOYSA-N
XLogP-0.66
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (CID 102796673) is 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is CS(=O)(=O)CCn1nc(N2CCCC(O)C2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The InChIKey is VSNBEAVXPKLARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-21(19,20)6-5-17-11(14)10(7-13)12(15-17)16-4-2-3-9(18)8-16/h9,18H,2-6,8,14H2,1H3.
What are the key properties of 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).