3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride

C5H5ClF2N2O2S — CID 50896752

IUPAC3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride
SMILESCn1nc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClF2N2O2S/c1-10-4(13(6,11)12)2-3(9-10)5(7)8/h2,5H,1H3
InChIKeyWVBYLZBJKDWXBT-UHFFFAOYSA-N
MW230.62 g/mol
LogP1.29
Rot. Bonds2

About 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride

3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride (PubChem CID 50896752) has the molecular formula C5H5ClF2N2O2S and a molecular weight of 230.62 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride
PubChem CID50896752
Molecular FormulaC5H5ClF2N2O2S
Molecular Weight230.62 g/mol
Exact Mass229.97
IUPAC Name3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride
SMILESCn1nc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClF2N2O2S/c1-10-4(13(6,11)12)2-3(9-10)5(7)8/h2,5H,1H3
InChIKeyWVBYLZBJKDWXBT-UHFFFAOYSA-N
XLogP1.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-sulfonyl chloride
CID 50896525
1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride
CID 50896562
1,3-Dimethyl-1H-pyrazole-5-sulfonyl chloride
CID 50896576
3-Methyl-1-(1-methylethyl)-1H-pyrazole-5-sulfonyl chloride
CID 50896563
1-Cyclopentyl-3-methyl-1H-pyrazole-5-sulfonyl chloride
CID 50896624
1-Butyl-5-methanesulfonyl-3-(trifluoromethyl)pyrazole
CID 59356394
5-Methanesulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 59356398
CID 69187337
CID 69187337
1-Methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 91084070
1,5-Dimethyl-3-(trifluoromethylsulfanyl)pyrazole
CID 118466350
4-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride
CID 121552586
CID 122480599
CID 122480599

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride (CID 50896752) is 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride is Cn1nc(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride?
The InChIKey is WVBYLZBJKDWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O2S/c1-10-4(13(6,11)12)2-3(9-10)5(7)8/h2,5H,1H3.
What are the key properties of 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride?
3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride has a molecular weight of 230.62 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 50896752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).