1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C23H19FN4O4S — CID 69139164

IUPAC1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19FN4O4S/c24-18-8-10-19(11-9-18)33(31,32)28-14-17(7-6-16-4-2-1-3-5-16)12-20(28)21(29)13-22(30)23-25-15-26-27-23/h1-5,8-15,30H,6-7H2,(H,25,26,27)
InChIKeyASVDHNOXPDXJRZ-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.55
Rot. Bonds8

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

1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139164) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139164
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19FN4O4S/c24-18-8-10-19(11-9-18)33(31,32)28-14-17(7-6-16-4-2-1-3-5-16)12-20(28)21(29)13-22(30)23-25-15-26-27-23/h1-5,8-15,30H,6-7H2,(H,25,26,27)
InChIKeyASVDHNOXPDXJRZ-UHFFFAOYSA-N
XLogP3.55
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.55
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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Related Compounds

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
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
1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138121
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138288
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
1-[4-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138304
1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138557
1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138834
1-[4-ethyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138974
1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69139108
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139211

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139164) is 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is ASVDHNOXPDXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c24-18-8-10-19(11-9-18)33(31,32)28-14-17(7-6-16-4-2-1-3-5-16)12-20(28)21(29)13-22(30)23-25-15-26-27-23/h1-5,8-15,30H,6-7H2,(H,25,26,27).
What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 466.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).