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

C12H11N7O3 — CID 696393

IUPAC(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C12H11N7O3/c1-6-9(11(13)20)10(18-12(14-6)15-16-17-18)7-4-2-3-5-8(7)19(21)22/h2-5,10H,1H3,(H2,13,20)(H,14,15,17)/t10-/m0/s1
InChIKeyKRGUSLKZPZOEEC-JTQLQIEISA-N
MW301.27 g/mol
LogP0.36
Rot. Bonds3

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

(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 696393) has the molecular formula C12H11N7O3 and a molecular weight of 301.27 g/mol. Its IUPAC name is (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID696393
Molecular FormulaC12H11N7O3
Molecular Weight301.27 g/mol
Exact Mass301.09
IUPAC Name(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
InChIInChI=1S/C12H11N7O3/c1-6-9(11(13)20)10(18-12(14-6)15-16-17-18)7-4-2-3-5-8(7)19(21)22/h2-5,10H,1H3,(H2,13,20)(H,14,15,17)/t10-/m0/s1
InChIKeyKRGUSLKZPZOEEC-JTQLQIEISA-N
XLogP0.36
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181469
methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121757
methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075590
(7R)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845761
1-[7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2978103
methyl (7R)-6-(4-methoxybenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075536
(7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 696413
5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827187
methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136831056
7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827136
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 746542

Frequently Asked Questions

What is the IUPAC name of (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 696393) is (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1.
What is the InChIKey of (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KRGUSLKZPZOEEC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11N7O3/c1-6-9(11(13)20)10(18-12(14-6)15-16-17-18)7-4-2-3-5-8(7)19(21)22/h2-5,10H,1H3,(H2,13,20)(H,14,15,17)/t10-/m0/s1.
What are the key properties of (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 696393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).