3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C17H15FN4O4S — CID 69139146

IUPAC3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C17H15FN4O4S/c1-2-11-8-22(27(25,26)13-5-3-12(18)4-6-13)9-14(11)15(23)7-16(24)17-19-10-20-21-17/h3-10,23H,2H2,1H3,(H,19,20,21)
InChIKeyRWOPPPSQIKOACD-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.33
Rot. Bonds6

About 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139146) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139146
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC Name3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C17H15FN4O4S/c1-2-11-8-22(27(25,26)13-5-3-12(18)4-6-13)9-14(11)15(23)7-16(24)17-19-10-20-21-17/h3-10,23H,2H2,1H3,(H,19,20,21)
InChIKeyRWOPPPSQIKOACD-UHFFFAOYSA-N
XLogP2.33
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139146) is 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is RWOPPPSQIKOACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-2-11-8-22(27(25,26)13-5-3-12(18)4-6-13)9-14(11)15(23)7-16(24)17-19-10-20-21-17/h3-10,23H,2H2,1H3,(H,19,20,21).
What are the key properties of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 390.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).