1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

C8H11ClF2N2O3S — CID 122170387

IUPAC1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF2N2O3S/c1-2-3-16-5-6-7(17(9,14)15)4-13(12-6)8(10)11/h4,8H,2-3,5H2,1H3
InChIKeyYQOYXEOJESPXCF-UHFFFAOYSA-N
MW288.70 g/mol
LogP2.13
Rot. Bonds6

About 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 122170387) has the molecular formula C8H11ClF2N2O3S and a molecular weight of 288.70 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID122170387
Molecular FormulaC8H11ClF2N2O3S
Molecular Weight288.70 g/mol
Exact Mass288.01
IUPAC Name1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF2N2O3S/c1-2-3-16-5-6-7(17(9,14)15)4-13(12-6)8(10)11/h4,8H,2-3,5H2,1H3
InChIKeyYQOYXEOJESPXCF-UHFFFAOYSA-N
XLogP2.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (CID 122170387) is 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is CCCOCc1nn(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is YQOYXEOJESPXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2N2O3S/c1-2-3-16-5-6-7(17(9,14)15)4-13(12-6)8(10)11/h4,8H,2-3,5H2,1H3.
What are the key properties of 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 288.70 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122170387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).