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

C23H17FN4O3 — CID 69141229

IUPAC1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(22(31)16-4-2-1-3-5-16)10-19(28)20(29)11-21(30)23-25-14-26-27-23/h1-11,13-14,30H,12H2,(H,25,26,27)
InChIKeyOGSZXWOFGGDRBS-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.81
Rot. Bonds7

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

1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69141229) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69141229
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(22(31)16-4-2-1-3-5-16)10-19(28)20(29)11-21(30)23-25-14-26-27-23/h1-11,13-14,30H,12H2,(H,25,26,27)
InChIKeyOGSZXWOFGGDRBS-UHFFFAOYSA-N
XLogP3.81
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69141229) is 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]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-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is OGSZXWOFGGDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(22(31)16-4-2-1-3-5-16)10-19(28)20(29)11-21(30)23-25-14-26-27-23/h1-11,13-14,30H,12H2,(H,25,26,27).
What are the key properties of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 416.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).