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

C14H14N6O4 — CID 746542

IUPACethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N6O4/c1-3-24-13(21)11-8(2)15-14-16-17-18-19(14)12(11)9-4-6-10(7-5-9)20(22)23/h4-7,12H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1
InChIKeyNBDYOJWEHHTQFG-LBPRGKRZSA-N
MW330.30 g/mol
LogP1.43
Rot. Bonds4

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

ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 746542) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID746542
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nameethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N6O4/c1-3-24-13(21)11-8(2)15-14-16-17-18-19(14)12(11)9-4-6-10(7-5-9)20(22)23/h4-7,12H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1
InChIKeyNBDYOJWEHHTQFG-LBPRGKRZSA-N
XLogP1.43
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795711
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136864559
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145
ethyl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826917
2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135849413
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947968
5-methyl-N-(3-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662787

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 746542) is ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NBDYOJWEHHTQFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-3-24-13(21)11-8(2)15-14-16-17-18-19(14)12(11)9-4-6-10(7-5-9)20(22)23/h4-7,12H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1.
What are the key properties of ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 746542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).