(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C21H18N4O3 — CID 2374138

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)21(27)28-13-24-20(26)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3
InChIKeyJBYVOOOSRVVILU-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.01
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2374138) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2374138
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)21(27)28-13-24-20(26)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3
InChIKeyJBYVOOOSRVVILU-UHFFFAOYSA-N
XLogP3.01
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
3-{5-(4-fluorophenyl)-1-[2-(methoxycarbonyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1261984
3-[1-(2-Methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708057
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
3-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2695547
3-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714434
ethyl 1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 3237882
ethyl 2-methyl-1-{3-[methyl(4-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3608246
Ethyl 2,5-dimethyl-1-({4-[(3-methylphenyl)carbamoyl]cyclohexyl}methyl)-1H-pyrrole-3-carboxylate
CID 16022462
Ethyl 2-methyl-1-{3-[(2-methylphenyl)carbamoyl]propyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 16034407
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylquinoline-4-carboxylate
CID 2491783
Ethyl 1-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629241

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2374138) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is JBYVOOOSRVVILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-12-18(15(2)25(14)16-8-4-3-5-9-16)21(27)28-13-24-20(26)17-10-6-7-11-19(17)22-23-24/h3-12H,13H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2374138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).