1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

C9H14ClFN2O3S — CID 122170386

IUPAC1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CCF)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClFN2O3S/c1-2-5-16-7-8-9(17(10,14)15)6-13(12-8)4-3-11/h6H,2-5,7H2,1H3
InChIKeyWNXIZEDBCMRZEL-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.71
Rot. Bonds7

About 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride

1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 122170386) has the molecular formula C9H14ClFN2O3S and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID122170386
Molecular FormulaC9H14ClFN2O3S
Molecular Weight284.74 g/mol
Exact Mass284.04
IUPAC Name1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CCF)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClFN2O3S/c1-2-5-16-7-8-9(17(10,14)15)6-13(12-8)4-3-11/h6H,2-5,7H2,1H3
InChIKeyWNXIZEDBCMRZEL-UHFFFAOYSA-N
XLogP1.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.71
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-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride (CID 122170386) is 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is CCCOCc1nn(CCF)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is WNXIZEDBCMRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClFN2O3S/c1-2-5-16-7-8-9(17(10,14)15)6-13(12-8)4-3-11/h6H,2-5,7H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride?
1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 284.74 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122170386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).