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

C19H13FN6O5 — CID 137075870

IUPACmethyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(F)cc2)n2nnnc2N1
InChIInChI=1S/C19H13FN6O5/c1-31-18(28)15-14(17(27)11-3-2-4-13(9-11)26(29)30)16(10-5-7-12(20)8-6-10)25-19(21-15)22-23-24-25/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyPWLNDEGANWLXHH-INIZCTEOSA-N
MW424.35 g/mol
LogP2.05
Rot. Bonds5

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

methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075870) has the molecular formula C19H13FN6O5 and a molecular weight of 424.35 g/mol. Its IUPAC name is methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075870
Molecular FormulaC19H13FN6O5
Molecular Weight424.35 g/mol
Exact Mass424.09
IUPAC Namemethyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(F)cc2)n2nnnc2N1
InChIInChI=1S/C19H13FN6O5/c1-31-18(28)15-14(17(27)11-3-2-4-13(9-11)26(29)30)16(10-5-7-12(20)8-6-10)25-19(21-15)22-23-24-25/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyPWLNDEGANWLXHH-INIZCTEOSA-N
XLogP2.05
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.05
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-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 (7R)-7-(3,4-dimethoxyphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075884
methyl (7R)-7-(2-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075874
methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075923
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
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 (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-(3-nitrophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076033
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075870) is methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(F)cc2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is PWLNDEGANWLXHH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13FN6O5/c1-31-18(28)15-14(17(27)11-3-2-4-13(9-11)26(29)30)16(10-5-7-12(20)8-6-10)25-19(21-15)22-23-24-25/h2-9,16H,1H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 424.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(4-fluorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).