(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C16H11BrN6O2 — CID 1422464

IUPAC(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1
InChIInChI=1S/C16H11BrN6O2/c17-12-5-1-10(2-6-12)14-9-15(22-16(18-14)19-20-21-22)11-3-7-13(8-4-11)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1
InChIKeyCZHNBGJHXJYUKO-HNNXBMFYSA-N
MW399.21 g/mol
LogP3.40
Rot. Bonds3

About (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 1422464) has the molecular formula C16H11BrN6O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID1422464
Molecular FormulaC16H11BrN6O2
Molecular Weight399.21 g/mol
Exact Mass398.01
IUPAC Name(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1
InChIInChI=1S/C16H11BrN6O2/c17-12-5-1-10(2-6-12)14-9-15(22-16(18-14)19-20-21-22)11-3-7-13(8-4-11)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1
InChIKeyCZHNBGJHXJYUKO-HNNXBMFYSA-N
XLogP3.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(4-bromophenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4099532
4-[(7R)-5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 1327404
4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2921747
7-(4-bromophenyl)-5-(3,4-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4188889
(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2222407
7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3723397
(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136852403
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2969290
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077
5-(4-bromophenyl)-7-(1H-imidazol-5-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 177436573
7-(4-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3149402
(7R)-5-(4-bromophenyl)-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136856742

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 1422464) is (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1.
What is the InChIKey of (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is CZHNBGJHXJYUKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11BrN6O2/c17-12-5-1-10(2-6-12)14-9-15(22-16(18-14)19-20-21-22)11-3-7-13(8-4-11)23(24)25/h1-9,15H,(H,18,19,21)/t15-/m0/s1.
What are the key properties of (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 399.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1422464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).