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

C20H16N6O5 — CID 137121760

IUPACmethyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C20H16N6O5/c1-11-6-8-12(9-7-11)18(27)15-16(19(28)31-2)21-20-22-23-24-25(20)17(15)13-4-3-5-14(10-13)26(29)30/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyUQAQLAQBPCEFLU-QGZVFWFLSA-N
MW420.39 g/mol
LogP2.21
Rot. Bonds5

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

methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137121760) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137121760
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Namemethyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C20H16N6O5/c1-11-6-8-12(9-7-11)18(27)15-16(19(28)31-2)21-20-22-23-24-25(20)17(15)13-4-3-5-14(10-13)26(29)30/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyUQAQLAQBPCEFLU-QGZVFWFLSA-N
XLogP2.21
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.21
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)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075983
methyl (7R)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562596
methyl (7S)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562597
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
methyl (7R)-7-(3-nitrophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076033
methyl (7R)-7-(3,4-dimethoxyphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075884
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 (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075879
methyl (7S)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137121760) is methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1.
What is the InChIKey of methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UQAQLAQBPCEFLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-11-6-8-12(9-7-11)18(27)15-16(19(28)31-2)21-20-22-23-24-25(20)17(15)13-4-3-5-14(10-13)26(29)30/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137121760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).