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

C23H17FN4O3 — CID 69137850

IUPAC3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-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(Cc2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(20(29)11-21(30)23-25-14-26-27-23)10-19(28)22(31)16-4-2-1-3-5-16/h1-11,13-14,29H,12H2,(H,25,26,27)
InChIKeyLYTMWYLDXVPVKA-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.81
Rot. Bonds7

About 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

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 (PubChem CID 69137850) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137850
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-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(Cc2ccc(F)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(20(29)11-21(30)23-25-14-26-27-23)10-19(28)22(31)16-4-2-1-3-5-16/h1-11,13-14,29H,12H2,(H,25,26,27)
InChIKeyLYTMWYLDXVPVKA-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'}

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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
1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
2-Propen-1-one, 1-(4-((4-fluorophenyl)methyl)-1-propyl-1H-pyrrol-3-yl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489190
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
CID 56984630
(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 59094080
methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate
CID 67858313
3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137846
ethyl 1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137865
ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137964
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C=C(O)c1cc(C(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1)c1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is LYTMWYLDXVPVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-18-8-6-15(7-9-18)12-28-13-17(20(29)11-21(30)23-25-14-26-27-23)10-19(28)22(31)16-4-2-1-3-5-16/h1-11,13-14,29H,12H2,(H,25,26,27).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 69137850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).