1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole

C8H11F3N2O2S — CID 91084070

IUPAC1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H11F3N2O2S/c1-5(2)16(14,15)7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3
InChIKeyYBVURYRGOGVPGW-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.62
Rot. Bonds2

About 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole

1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 91084070) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID91084070
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H11F3N2O2S/c1-5(2)16(14,15)7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3
InChIKeyYBVURYRGOGVPGW-UHFFFAOYSA-N
XLogP1.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole (CID 91084070) is 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole is CC(C)S(=O)(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YBVURYRGOGVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c1-5(2)16(14,15)7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3.
What are the key properties of 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole?
1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 256.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).