3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

C21H18N4O2 — CID 2714434

IUPAC3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)20(26)13-24-21(27)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3
InChIKeyWJMUZSUVASOYLF-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.08
Rot. Bonds4

About 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2714434) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID2714434
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)20(26)13-24-21(27)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3
InChIKeyWJMUZSUVASOYLF-UHFFFAOYSA-N
XLogP3.08
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
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3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
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1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
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2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
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N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-N,2-dimethyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863795
US9670157, 90 2,5-Dimethyl-1-[4-(2-oxo-2H-pyridin-1-ylmethyl)-benzyl]-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 86290351
Indole-3-glyoxylamide, N,N-diethyl-1,2-dimethyl-
CID 58558
3-[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2109648

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 2714434) is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WJMUZSUVASOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)20(26)13-24-21(27)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).