1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline

C21H12BrN5O2 — CID 135008918

IUPAC1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)c3c2nnc2ccccc23)cc1
InChIInChI=1S/C21H12BrN5O2/c22-14-7-11-15(12-8-14)26-21-17-3-1-2-4-18(17)23-24-20(21)19(25-26)13-5-9-16(10-6-13)27(28)29/h1-12H
InChIKeyCPHLJZUNPZPZMU-UHFFFAOYSA-N
MW446.26 g/mol
LogP5.31
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline

1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline (PubChem CID 135008918) has the molecular formula C21H12BrN5O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline
PubChem CID135008918
Molecular FormulaC21H12BrN5O2
Molecular Weight446.26 g/mol
Exact Mass445.02
IUPAC Name1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)c3c2nnc2ccccc23)cc1
InChIInChI=1S/C21H12BrN5O2/c22-14-7-11-15(12-8-14)26-21-17-3-1-2-4-18(17)23-24-20(21)19(25-26)13-5-9-16(10-6-13)27(28)29/h1-12H
InChIKeyCPHLJZUNPZPZMU-UHFFFAOYSA-N
XLogP5.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
1-(4-bromophenyl)-3-(4-methylphenyl)pyrazolo[4,5-c]quinoline
CID 20852536
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 71966620
4-naphthalen-2-yl-3-(4-nitrophenyl)triazolo[4,5-c]quinoline
CID 15867137
1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazolo[4,5-c]isoquinoline
CID 10812758
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde
CID 87405743
1-(4-fluorophenyl)-6-methoxy-3-(4-nitrophenyl)pyrazolo[4,3-c]quinoline
CID 46251410

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline?
The IUPAC name of 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline (CID 135008918) is 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline is O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)c3c2nnc2ccccc23)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline?
The InChIKey is CPHLJZUNPZPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN5O2/c22-14-7-11-15(12-8-14)26-21-17-3-1-2-4-18(17)23-24-20(21)19(25-26)13-5-9-16(10-6-13)27(28)29/h1-12H.
What are the key properties of 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline?
1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline has a molecular weight of 446.26 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline is sourced from PubChem (CID 135008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).