3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione

C15H11N5O3 — CID 70027109

IUPAC3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1C(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11N5O3/c21-12(13(22)14-16-18-19-17-14)9-11-7-4-8-20(11)15(23)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17,18,19)
InChIKeyNJHBAHQNARDYLF-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.68
Rot. Bonds5

About 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 70027109) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID70027109
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Name3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1C(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11N5O3/c21-12(13(22)14-16-18-19-17-14)9-11-7-4-8-20(11)15(23)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17,18,19)
InChIKeyNJHBAHQNARDYLF-UHFFFAOYSA-N
XLogP0.68
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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
phenyl-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-3-yl]methanone
CID 46229286
phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone
CID 46229305
1-(2H-Tetrazole-5-yl)-1H-pyrrol-3-yl)(phenyl)methanone
CID 46229308
phenyl-[1-[3-(2H-tetrazol-5-yl)propyl]pyrrol-3-yl]methanone
CID 46229309
1-(2H-tetrazole-5-yl)-1H-pyrrol-2-yl)(phenyl)methanone
CID 46229310
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone
CID 71596542
N-methyl-N-[[2-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]tetrazol-5-yl]methyl]benzamide
CID 132310985
(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-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137863
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138124

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 70027109) is 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cccn1C(=O)c1ccccc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is NJHBAHQNARDYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c21-12(13(22)14-16-18-19-17-14)9-11-7-4-8-20(11)15(23)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17,18,19).
What are the key properties of 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 309.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 70027109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).