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

C22H16FN5O3 — CID 69138465

IUPAC3-[5-benzoyl-1-[(3-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(Cc2cccc(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C22H16FN5O3/c23-17-8-4-5-14(9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-6-2-1-3-7-15/h1-11,13,29H,12H2,(H,24,25,26,27)
InChIKeyNVORVSAHVFAJJE-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.20
Rot. Bonds7

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

3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138465) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138465
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name3-[5-benzoyl-1-[(3-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(Cc2cccc(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C22H16FN5O3/c23-17-8-4-5-14(9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-6-2-1-3-7-15/h1-11,13,29H,12H2,(H,24,25,26,27)
InChIKeyNVORVSAHVFAJJE-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

3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139559
3-[2-[(3-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138780
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
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59977455
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69140376
[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethanone
CID 12012844

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-1-[(3-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-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138465) is 3-[5-benzoyl-1-[(3-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-[(3-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-[(3-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(Cc2cccc(F)c2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is NVORVSAHVFAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-17-8-4-5-14(9-17)12-28-13-16(19(29)11-20(30)22-24-26-27-25-22)10-18(28)21(31)15-6-2-1-3-7-15/h1-11,13,29H,12H2,(H,24,25,26,27).
What are the key properties of 3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-benzoyl-1-[(3-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-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).