5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile

C17H16N6 — CID 164613393

IUPAC5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile
SMILESN#CCCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C17H16N6/c18-6-2-1-3-8-22-12-14(11-21-22)23-9-5-13-10-20-17-15(16(13)23)4-7-19-17/h4-5,7,9-12H,1-3,8H2,(H,19,20)
InChIKeyDWXCNDOGUYIJDE-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.40
Rot. Bonds5

About 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile

5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile (PubChem CID 164613393) has the molecular formula C17H16N6 and a molecular weight of 304.36 g/mol. Its IUPAC name is 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile
PubChem CID164613393
Molecular FormulaC17H16N6
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile
SMILESN#CCCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C17H16N6/c18-6-2-1-3-8-22-12-14(11-21-22)23-9-5-13-10-20-17-15(16(13)23)4-7-19-17/h4-5,7,9-12H,1-3,8H2,(H,19,20)
InChIKeyDWXCNDOGUYIJDE-UHFFFAOYSA-N
XLogP3.40
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile?
The IUPAC name of 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile (CID 164613393) is 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile?
The canonical SMILES for 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile is N#CCCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile?
The InChIKey is DWXCNDOGUYIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6/c18-6-2-1-3-8-22-12-14(11-21-22)23-9-5-13-10-20-17-15(16(13)23)4-7-19-17/h4-5,7,9-12H,1-3,8H2,(H,19,20).
What are the key properties of 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile?
5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile has a molecular weight of 304.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 164613393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).