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

C11H18N6O2S — CID 102796652

IUPAC5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(N2CCC(N)C2)c(C#N)c1N
InChIInChI=1S/C11H18N6O2S/c1-20(18,19)5-4-17-10(14)9(6-12)11(15-17)16-3-2-8(13)7-16/h8H,2-5,7,13-14H2,1H3
InChIKeyMKOGNXMVQGAXCL-UHFFFAOYSA-N
MW298.37 g/mol
LogP-1.08
Rot. Bonds4

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

5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (PubChem CID 102796652) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
PubChem CID102796652
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(N2CCC(N)C2)c(C#N)c1N
InChIInChI=1S/C11H18N6O2S/c1-20(18,19)5-4-17-10(14)9(6-12)11(15-17)16-3-2-8(13)7-16/h8H,2-5,7,13-14H2,1H3
InChIKeyMKOGNXMVQGAXCL-UHFFFAOYSA-N
XLogP-1.08
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-1.08
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-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (CID 102796652) is 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is CS(=O)(=O)CCn1nc(N2CCC(N)C2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The InChIKey is MKOGNXMVQGAXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-20(18,19)5-4-17-10(14)9(6-12)11(15-17)16-3-2-8(13)7-16/h8H,2-5,7,13-14H2,1H3.
What are the key properties of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of -1.08, 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-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).