3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride

C10H14ClF3N2O3S — CID 122170381

IUPAC3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClF3N2O3S/c1-2-5-19-7-8-9(20(11,17)18)6-16(15-8)4-3-10(12,13)14/h6H,2-5,7H2,1H3
InChIKeyDGIXOPICEQXKAP-UHFFFAOYSA-N
MW334.75 g/mol
LogP2.69
Rot. Bonds7

About 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride

3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride (PubChem CID 122170381) has the molecular formula C10H14ClF3N2O3S and a molecular weight of 334.75 g/mol. Its IUPAC name is 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
PubChem CID122170381
Molecular FormulaC10H14ClF3N2O3S
Molecular Weight334.75 g/mol
Exact Mass334.04
IUPAC Name3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
SMILESCCCOCc1nn(CCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClF3N2O3S/c1-2-5-19-7-8-9(20(11,17)18)6-16(15-8)4-3-10(12,13)14/h6H,2-5,7H2,1H3
InChIKeyDGIXOPICEQXKAP-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 52.69
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 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride (CID 122170381) is 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride is CCCOCc1nn(CCC(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is DGIXOPICEQXKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O3S/c1-2-5-19-7-8-9(20(11,17)18)6-16(15-8)4-3-10(12,13)14/h6H,2-5,7H2,1H3.
What are the key properties of 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 334.75 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).