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

C17H15FN4O4S — CID 69142552

IUPAC1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN4O4S/c1-2-11-7-14(15(23)8-16(24)17-19-10-20-21-17)22(9-11)27(25,26)13-5-3-12(18)4-6-13/h3-10,24H,2H2,1H3,(H,19,20,21)
InChIKeyYALPFFSTLWINCZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.33
Rot. Bonds6

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

1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69142552) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69142552
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC Name1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN4O4S/c1-2-11-7-14(15(23)8-16(24)17-19-10-20-21-17)22(9-11)27(25,26)13-5-3-12(18)4-6-13/h3-10,24H,2H2,1H3,(H,19,20,21)
InChIKeyYALPFFSTLWINCZ-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 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69142552) is 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YALPFFSTLWINCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-2-11-7-14(15(23)8-16(24)17-19-10-20-21-17)22(9-11)27(25,26)13-5-3-12(18)4-6-13/h3-10,24H,2H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(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 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69142552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).