5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile

C10H11F2N3O2S — CID 19711341

IUPAC5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(S(=O)(=O)CCC=C(F)F)c1C#N
InChIInChI=1S/C10H11F2N3O2S/c1-7-8(6-13)10(15(2)14-7)18(16,17)5-3-4-9(11)12/h4H,3,5H2,1-2H3
InChIKeyXXSHMTUQWNVBIW-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.54
Rot. Bonds4

About 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile

5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 19711341) has the molecular formula C10H11F2N3O2S and a molecular weight of 275.28 g/mol. Its IUPAC name is 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID19711341
Molecular FormulaC10H11F2N3O2S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(S(=O)(=O)CCC=C(F)F)c1C#N
InChIInChI=1S/C10H11F2N3O2S/c1-7-8(6-13)10(15(2)14-7)18(16,17)5-3-4-9(11)12/h4H,3,5H2,1-2H3
InChIKeyXXSHMTUQWNVBIW-UHFFFAOYSA-N
XLogP1.54
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile (CID 19711341) is 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(S(=O)(=O)CCC=C(F)F)c1C#N.
What is the InChIKey of 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is XXSHMTUQWNVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O2S/c1-7-8(6-13)10(15(2)14-7)18(16,17)5-3-4-9(11)12/h4H,3,5H2,1-2H3.
What are the key properties of 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 275.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorobut-3-enylsulfonyl)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 19711341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).