1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H17F3N2O3S — CID 106730490

IUPAC1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-7(2)21(19,20)6-5-17-9(4)10(8(3)16-17)11(18)12(13,14)15/h7H,5-6H2,1-4H3
InChIKeyIBVJCFWPKZIPRF-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.07
Rot. Bonds5

About 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 106730490) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID106730490
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-7(2)21(19,20)6-5-17-9(4)10(8(3)16-17)11(18)12(13,14)15/h7H,5-6H2,1-4H3
InChIKeyIBVJCFWPKZIPRF-UHFFFAOYSA-N
XLogP2.07
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4961852
2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 54593392
(3-(ethylsulfonyl)azetidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91625517
4-acetyl-1,5-dimethyl-3-trifluoromethyl-1H-pyrazole
CID 11858719
1-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
CID 50896759
1-[3,5-Dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242142
1-[1-(Cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242144
1-[3,5-Dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242331
1-[1-(3,3-Dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242332
1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
CID 62727447
1-[1-(2,2-Difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727620
1-[3,5-Dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone
CID 62727630

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 106730490) is 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is IBVJCFWPKZIPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-7(2)21(19,20)6-5-17-9(4)10(8(3)16-17)11(18)12(13,14)15/h7H,5-6H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 106730490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).