8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H15BrN6O4 — CID 155563080

IUPAC8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESO=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H15BrN6O4/c28-18-7-5-16(6-8-18)25-17(13-22-20-3-1-11-29-26(20)27-21(22)4-2-12-30-27)15-32(31-25)23-10-9-19(33(35)36)14-24(23)34(37)38/h1-15H
InChIKeyXWCRNNGBYQKITF-UHFFFAOYSA-N
MW567.36 g/mol
LogP6.48
Rot. Bonds5

About 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155563080) has the molecular formula C27H15BrN6O4 and a molecular weight of 567.36 g/mol. Its IUPAC name is 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155563080
Molecular FormulaC27H15BrN6O4
Molecular Weight567.36 g/mol
Exact Mass566.03
IUPAC Name8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESO=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H15BrN6O4/c28-18-7-5-16(6-8-18)25-17(13-22-20-3-1-11-29-26(20)27-21(22)4-2-12-30-27)15-32(31-25)23-10-9-19(33(35)36)14-24(23)34(37)38/h1-15H
InChIKeyXWCRNNGBYQKITF-UHFFFAOYSA-N
XLogP6.48
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 56.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155563080) is 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is O=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XWCRNNGBYQKITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrN6O4/c28-18-7-5-16(6-8-18)25-17(13-22-20-3-1-11-29-26(20)27-21(22)4-2-12-30-27)15-32(31-25)23-10-9-19(33(35)36)14-24(23)34(37)38/h1-15H.
What are the key properties of 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 567.36 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(4-bromophenyl)-1-(2,4-dinitrophenyl)pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).