4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole

C7H9BrF2N2O2S — CID 166266777

IUPAC4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole
SMILESCCn1ncc(Br)c1CS(=O)(=O)C(F)F
InChIInChI=1S/C7H9BrF2N2O2S/c1-2-12-6(5(8)3-11-12)4-15(13,14)7(9)10/h3,7H,2,4H2,1H3
InChIKeyPXOMKHNPWBPPPK-UHFFFAOYSA-N
MW303.13 g/mol
LogP1.80
Rot. Bonds4

About 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole

4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole (PubChem CID 166266777) has the molecular formula C7H9BrF2N2O2S and a molecular weight of 303.13 g/mol. Its IUPAC name is 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole
PubChem CID166266777
Molecular FormulaC7H9BrF2N2O2S
Molecular Weight303.13 g/mol
Exact Mass301.95
IUPAC Name4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole
SMILESCCn1ncc(Br)c1CS(=O)(=O)C(F)F
InChIInChI=1S/C7H9BrF2N2O2S/c1-2-12-6(5(8)3-11-12)4-15(13,14)7(9)10/h3,7H,2,4H2,1H3
InChIKeyPXOMKHNPWBPPPK-UHFFFAOYSA-N
XLogP1.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-methyl-1H-pyrazol-3-yl)methanesulfonyl chloride
CID 132351101
4-Bromo-1-(2,2-difluoropropyl)-3-methylpyrazole
CID 117923343
2-[[4-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 130440250
1-Methyl-4-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 135209475
5-Bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 142746831
4-Bromo-1-(2,2-difluoropropyl)-5-methylpyrazole
CID 156304967
3-Methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 167144956
1-(Difluoromethyl)-3-methyl-4-methylsulfonylpyrazole
CID 171087307
1-(2-Methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 176348681
1-(Difluoromethyl)-5-methyl-4-methylsulfonylpyrazole
CID 177135675
3-[4-Bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 43150111
3-[4-Bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
CID 54861403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole?
The IUPAC name of 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole (CID 166266777) is 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole.
What is the SMILES notation for 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole?
The canonical SMILES for 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole is CCn1ncc(Br)c1CS(=O)(=O)C(F)F.
What is the InChIKey of 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole?
The InChIKey is PXOMKHNPWBPPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2N2O2S/c1-2-12-6(5(8)3-11-12)4-15(13,14)7(9)10/h3,7H,2,4H2,1H3.
What are the key properties of 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole?
4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole has a molecular weight of 303.13 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(difluoromethylsulfonylmethyl)-1-ethylpyrazole is sourced from PubChem (CID 166266777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).