5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride

C4H4ClF2N3O2S — CID 155193304

IUPAC5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cnn1C(F)F
InChIInChI=1S/C4H4ClF2N3O2S/c5-13(11,12)2-1-9-10(3(2)8)4(6)7/h1,4H,8H2
InChIKeyMVSPYXDRWZPMQG-UHFFFAOYSA-N
MW231.61 g/mol
LogP0.79
Rot. Bonds2

About 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride

5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride (PubChem CID 155193304) has the molecular formula C4H4ClF2N3O2S and a molecular weight of 231.61 g/mol. Its IUPAC name is 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride
PubChem CID155193304
Molecular FormulaC4H4ClF2N3O2S
Molecular Weight231.61 g/mol
Exact Mass230.97
IUPAC Name5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cnn1C(F)F
InChIInChI=1S/C4H4ClF2N3O2S/c5-13(11,12)2-1-9-10(3(2)8)4(6)7/h1,4H,8H2
InChIKeyMVSPYXDRWZPMQG-UHFFFAOYSA-N
XLogP0.79
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride (CID 155193304) is 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride is Nc1c(S(=O)(=O)Cl)cnn1C(F)F.
What is the InChIKey of 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is MVSPYXDRWZPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF2N3O2S/c5-13(11,12)2-1-9-10(3(2)8)4(6)7/h1,4H,8H2.
What are the key properties of 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride?
5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 231.61 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(difluoromethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 155193304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).