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

C22H15FN4O5S — CID 69140011

IUPAC3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(19(28)11-20(29)22-24-13-25-26-22)10-18(27)21(30)14-4-2-1-3-5-14/h1-13,28H,(H,24,25,26)
InChIKeyCSWOPVQBRRTXFA-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.00
Rot. Bonds7

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

3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140011) has the molecular formula C22H15FN4O5S and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-[5-benzoyl-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-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140011
Molecular FormulaC22H15FN4O5S
Molecular Weight466.45 g/mol
Exact Mass466.07
IUPAC Name3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(19(28)11-20(29)22-24-13-25-26-22)10-18(27)21(30)14-4-2-1-3-5-14/h1-13,28H,(H,24,25,26)
InChIKeyCSWOPVQBRRTXFA-UHFFFAOYSA-N
XLogP3.00
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(Z)-3-[5-bromo-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 15458845
(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 21043615
(Z)-3-[6-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 59099718
(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 59099724
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137850
1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69137921
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138027
3-[5-benzoyl-1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138189
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69138289
3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138393
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138535

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-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-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140011) is 3-[5-benzoyl-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-[5-benzoyl-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-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1ncn[nH]1.
What is the InChIKey of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is CSWOPVQBRRTXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(19(28)11-20(29)22-24-13-25-26-22)10-18(27)21(30)14-4-2-1-3-5-14/h1-13,28H,(H,24,25,26).
What are the key properties of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[5-benzoyl-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 466.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzoyl-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 69140011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).