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

C21H13ClN4 — CID 155522319

IUPAC8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1ccc(-c2[nH]ncc2C=C2c3cccnc3-c3ncccc32)cc1
InChIInChI=1S/C21H13ClN4/c22-15-7-5-13(6-8-15)19-14(12-25-26-19)11-18-16-3-1-9-23-20(16)21-17(18)4-2-10-24-21/h1-12H,(H,25,26)
InChIKeyOMCAJSUEYMOKLB-UHFFFAOYSA-N
MW356.82 g/mol
LogP5.09
Rot. Bonds2

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

8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155522319) has the molecular formula C21H13ClN4 and a molecular weight of 356.82 g/mol. Its IUPAC name is 8-[[5-(4-chlorophenyl)-1H-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-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155522319
Molecular FormulaC21H13ClN4
Molecular Weight356.82 g/mol
Exact Mass356.08
IUPAC Name8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1ccc(-c2[nH]ncc2C=C2c3cccnc3-c3ncccc32)cc1
InChIInChI=1S/C21H13ClN4/c22-15-7-5-13(6-8-15)19-14(12-25-26-19)11-18-16-3-1-9-23-20(16)21-17(18)4-2-10-24-21/h1-12H,(H,25,26)
InChIKeyOMCAJSUEYMOKLB-UHFFFAOYSA-N
XLogP5.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-(4-chlorophenyl)-1H-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-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155522319) is 8-[[5-(4-chlorophenyl)-1H-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-[[5-(4-chlorophenyl)-1H-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-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Clc1ccc(-c2[nH]ncc2C=C2c3cccnc3-c3ncccc32)cc1.
What is the InChIKey of 8-[[5-(4-chlorophenyl)-1H-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 OMCAJSUEYMOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4/c22-15-7-5-13(6-8-15)19-14(12-25-26-19)11-18-16-3-1-9-23-20(16)21-17(18)4-2-10-24-21/h1-12H,(H,25,26).
What are the key properties of 8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[[5-(4-chlorophenyl)-1H-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 356.82 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(4-chlorophenyl)-1H-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 155522319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).