methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C19H14N6O5 — CID 137121757

IUPACmethyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C19H14N6O5/c1-30-18(27)15-14(17(26)11-7-3-2-4-8-11)16(24-19(20-15)21-22-23-24)12-9-5-6-10-13(12)25(28)29/h2-10,16H,1H3,(H,20,21,23)/t16-/m1/s1
InChIKeyFMJUZBPGXAVNJO-MRXNPFEDSA-N
MW406.36 g/mol
LogP1.91
Rot. Bonds5

About methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137121757) has the molecular formula C19H14N6O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137121757
Molecular FormulaC19H14N6O5
Molecular Weight406.36 g/mol
Exact Mass406.10
IUPAC Namemethyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C19H14N6O5/c1-30-18(27)15-14(17(26)11-7-3-2-4-8-11)16(24-19(20-15)21-22-23-24)12-9-5-6-10-13(12)25(28)29/h2-10,16H,1H3,(H,20,21,23)/t16-/m1/s1
InChIKeyFMJUZBPGXAVNJO-MRXNPFEDSA-N
XLogP1.91
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.91
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-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075590
methyl (7R)-6-(4-methoxybenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075536
methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136831056
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136874903
methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075643
methyl (7R)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075642
(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 696393

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137121757) is methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1.
What is the InChIKey of methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FMJUZBPGXAVNJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H14N6O5/c1-30-18(27)15-14(17(26)11-7-3-2-4-8-11)16(24-19(20-15)21-22-23-24)12-9-5-6-10-13(12)25(28)29/h2-10,16H,1H3,(H,20,21,23)/t16-/m1/s1.
What are the key properties of methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137121757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).