7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C16H10BrFN6O2 — CID 4199077

IUPAC7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3nnnc3N2)c1
InChIInChI=1S/C16H10BrFN6O2/c17-10-4-5-13(18)12(7-10)15-8-14(19-16-20-21-22-23(15)16)9-2-1-3-11(6-9)24(25)26/h1-8,15H,(H,19,20,22)
InChIKeyDLXMZEHISMDDSP-UHFFFAOYSA-N
MW417.20 g/mol
LogP3.54
Rot. Bonds3

About 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4199077) has the molecular formula C16H10BrFN6O2 and a molecular weight of 417.20 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4199077
Molecular FormulaC16H10BrFN6O2
Molecular Weight417.20 g/mol
Exact Mass416.00
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3nnnc3N2)c1
InChIInChI=1S/C16H10BrFN6O2/c17-10-4-5-13(18)12(7-10)15-8-14(19-16-20-21-22-23(15)16)9-2-1-3-11(6-9)24(25)26/h1-8,15H,(H,19,20,22)
InChIKeyDLXMZEHISMDDSP-UHFFFAOYSA-N
XLogP3.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 53.54
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

7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2968242
(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 758413
5-(4-bromophenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4099532
(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736323
7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3723397
(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1422464
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2969290
(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136824903
(7R)-5-(3-bromophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1251261
5-(4-bromophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3739128
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4172576
(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136852403

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4199077) is 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3nnnc3N2)c1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is DLXMZEHISMDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN6O2/c17-10-4-5-13(18)12(7-10)15-8-14(19-16-20-21-22-23(15)16)9-2-1-3-11(6-9)24(25)26/h1-8,15H,(H,19,20,22).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 417.20 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4199077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).