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

C21H18N6O5 — CID 137075879

IUPACmethyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C21H18N6O5/c1-3-12-7-9-13(10-8-12)18-16(19(28)14-5-4-6-15(11-14)27(30)31)17(20(29)32-2)22-21-23-24-25-26(18)21/h4-11,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1
InChIKeyBRYSEMGYEAZTOI-SFHVURJKSA-N
MW434.41 g/mol
LogP2.47
Rot. Bonds6

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

methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075879) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075879
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Namemethyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C21H18N6O5/c1-3-12-7-9-13(10-8-12)18-16(19(28)14-5-4-6-15(11-14)27(30)31)17(20(29)32-2)22-21-23-24-25-26(18)21/h4-11,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1
InChIKeyBRYSEMGYEAZTOI-SFHVURJKSA-N
XLogP2.47
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075870
methyl (7S)-7-(4-chlorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075860
methyl (7R)-7-(3,4-dimethoxyphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075884
methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075923
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874
methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075983
methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121760
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992
methyl (7S)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795
methyl (7R)-7-(3-nitrophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076033
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 651477
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075879) is methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)cc1.
What is the InChIKey of methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BRYSEMGYEAZTOI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-3-12-7-9-13(10-8-12)18-16(19(28)14-5-4-6-15(11-14)27(30)31)17(20(29)32-2)22-21-23-24-25-26(18)21/h4-11,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1.
What are the key properties of methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 434.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).