methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C20H16N6O6 — CID 137075923

About methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075923) has the molecular formula C20H16N6O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 137075923
• Molecular Formula: C20H16N6O6
• Molecular Weight: 436.38 g/mol
• Exact Mass: 436.11
• IUPAC Name: methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1
• InChI: InChI=1S/C20H16N6O6/c1-31-14-5-3-4-12(10-14)18(27)15-16(19(28)32-2)21-20-22-23-24-25(20)17(15)11-6-8-13(9-7-11)26(29)30/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m0/s1
• InChIKey: DSUFQXVRGKLNME-KRWDZBQOSA-N
• XLogP: 1.91
• TPSA: 151.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075923) is methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1.

What is the InChIKey of methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is DSUFQXVRGKLNME-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16N6O6/c1-31-14-5-3-4-12(10-14)18(27)15-16(19(28)32-2)21-20-22-23-24-25(20)17(15)11-6-8-13(9-7-11)26(29)30/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m0/s1.

What are the key properties of methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 436.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).