5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole

C9H14F2N2O2S — CID 118445006

IUPAC5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole
SMILESCn1nc(S(=O)(=O)C(F)F)cc1C(C)(C)C
InChIInChI=1S/C9H14F2N2O2S/c1-9(2,3)6-5-7(12-13(6)4)16(14,15)8(10)11/h5,8H,1-4H3
InChIKeySWBOYOFOAPDMAF-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.71
Rot. Bonds2

About 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole

5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole (PubChem CID 118445006) has the molecular formula C9H14F2N2O2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole
PubChem CID118445006
Molecular FormulaC9H14F2N2O2S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole
SMILESCn1nc(S(=O)(=O)C(F)F)cc1C(C)(C)C
InChIInChI=1S/C9H14F2N2O2S/c1-9(2,3)6-5-7(12-13(6)4)16(14,15)8(10)11/h5,8H,1-4H3
InChIKeySWBOYOFOAPDMAF-UHFFFAOYSA-N
XLogP1.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole 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-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole?
The IUPAC name of 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole (CID 118445006) is 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole?
The canonical SMILES for 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole is Cn1nc(S(=O)(=O)C(F)F)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole?
The InChIKey is SWBOYOFOAPDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O2S/c1-9(2,3)6-5-7(12-13(6)4)16(14,15)8(10)11/h5,8H,1-4H3.
What are the key properties of 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole?
5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole has a molecular weight of 252.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole is sourced from PubChem (CID 118445006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).