5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

C9H12F3N5O2S — CID 102796662

IUPAC5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(NCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H12F3N5O2S/c1-20(18,19)3-2-17-7(14)6(4-13)8(16-17)15-5-9(10,11)12/h2-3,5,14H2,1H3,(H,15,16)
InChIKeyMEOVUVPLORUZFU-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.36
Rot. Bonds5

About 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (PubChem CID 102796662) has the molecular formula C9H12F3N5O2S and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
PubChem CID102796662
Molecular FormulaC9H12F3N5O2S
Molecular Weight311.29 g/mol
Exact Mass311.07
IUPAC Name5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)CCn1nc(NCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H12F3N5O2S/c1-20(18,19)3-2-17-7(14)6(4-13)8(16-17)15-5-9(10,11)12/h2-3,5,14H2,1H3,(H,15,16)
InChIKeyMEOVUVPLORUZFU-UHFFFAOYSA-N
XLogP0.36
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (CID 102796662) is 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is CS(=O)(=O)CCn1nc(NCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The InChIKey is MEOVUVPLORUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2S/c1-20(18,19)3-2-17-7(14)6(4-13)8(16-17)15-5-9(10,11)12/h2-3,5,14H2,1H3,(H,15,16).
What are the key properties of 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile has a molecular weight of 311.29 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).