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

C22H16FN5O3 — CID 69140744

IUPAC3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-4-2-1-3-5-15/h1-11,13,29H,12H2,(H,24,25,26,27)
InChIKeyWQJRBQJOFSRIEB-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.20
Rot. Bonds7

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

3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140744) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140744
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-4-2-1-3-5-15/h1-11,13,29H,12H2,(H,24,25,26,27)
InChIKeyWQJRBQJOFSRIEB-UHFFFAOYSA-N
XLogP3.20
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.20
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

1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-tetrazol-5-yl)propane-1,3-dione
CID 492687
2-Propen-1-one, 3-hydroxy-1-(4-(2-phenylethyl)-1H-pyrrol-3-yl)-3-(1H-tetrazol-5-yl)-
CID 489188
(Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59094077
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59110099
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
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-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138044
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138065
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138124
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)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
CID 69138198
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138299

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140744) is 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-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-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(C(=O)c2ccccc2)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is WQJRBQJOFSRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-4-2-1-3-5-15/h1-11,13,29H,12H2,(H,24,25,26,27).
What are the key properties of 3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 417.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).