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

C23H19N5O3 — CID 69138646

IUPAC3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cn2cc(C(O)=CC(=O)c3nn[nH]n3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(20(29)12-21(30)23-24-26-27-25-23)11-19(28)22(31)17-5-3-2-4-6-17/h2-12,14,29H,13H2,1H3,(H,24,25,26,27)
InChIKeyAGFHZALJPAWXLT-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.37
Rot. Bonds7

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

3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138646) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138646
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cn2cc(C(O)=CC(=O)c3nn[nH]n3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(20(29)12-21(30)23-24-26-27-25-23)11-19(28)22(31)17-5-3-2-4-6-17/h2-12,14,29H,13H2,1H3,(H,24,25,26,27)
InChIKeyAGFHZALJPAWXLT-UHFFFAOYSA-N
XLogP3.37
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-1-[(4-methylphenyl)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-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138646) is 3-[5-benzoyl-1-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is Cc1ccc(Cn2cc(C(O)=CC(=O)c3nn[nH]n3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is AGFHZALJPAWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(20(29)12-21(30)23-24-26-27-25-23)11-19(28)22(31)17-5-3-2-4-6-17/h2-12,14,29H,13H2,1H3,(H,24,25,26,27).
What are the key properties of 3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-benzoyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 413.44 g/mol, XLogP of 3.37, 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-methylphenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).