1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride

C5H5ClF2N2O2S — CID 6485422

IUPAC1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClF2N2O2S/c1-3-4(13(6,11)12)2-10(9-3)5(7)8/h2,5H,1H3
InChIKeyKJILWYBETJFERM-UHFFFAOYSA-N
MW230.62 g/mol
LogP1.51
Rot. Bonds2

About 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride

1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride (PubChem CID 6485422) has the molecular formula C5H5ClF2N2O2S and a molecular weight of 230.62 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride
PubChem CID6485422
Molecular FormulaC5H5ClF2N2O2S
Molecular Weight230.62 g/mol
Exact Mass229.97
IUPAC Name1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClF2N2O2S/c1-3-4(13(6,11)12)2-10(9-3)5(7)8/h2,5H,1H3
InChIKeyKJILWYBETJFERM-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride (CID 6485422) is 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride is Cc1nn(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride?
The InChIKey is KJILWYBETJFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O2S/c1-3-4(13(6,11)12)2-10(9-3)5(7)8/h2,5H,1H3.
What are the key properties of 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride?
1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride has a molecular weight of 230.62 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 6485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).