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

C19H13ClN6O5 — CID 137075590

IUPACmethyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C19H13ClN6O5/c1-31-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(25-19(21-15)22-23-24-25)12-4-2-3-5-13(12)26(29)30/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyNWWRMXLTMXEFLQ-INIZCTEOSA-N
MW440.80 g/mol
LogP2.56
Rot. Bonds5

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

methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075590) has the molecular formula C19H13ClN6O5 and a molecular weight of 440.80 g/mol. Its IUPAC name is methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075590
Molecular FormulaC19H13ClN6O5
Molecular Weight440.80 g/mol
Exact Mass440.06
IUPAC Namemethyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C19H13ClN6O5/c1-31-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(25-19(21-15)22-23-24-25)12-4-2-3-5-13(12)26(29)30/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyNWWRMXLTMXEFLQ-INIZCTEOSA-N
XLogP2.56
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 52.56
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 (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121757
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 (7S)-6-(4-chlorobenzoyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075615
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
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874
methyl (7S)-7-(4-chlorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075860
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592
methyl (7S)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075590) is methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is NWWRMXLTMXEFLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13ClN6O5/c1-31-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(25-19(21-15)22-23-24-25)12-4-2-3-5-13(12)26(29)30/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 440.80 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).