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

C16H14N6 — CID 164619914

IUPAC4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C16H14N6/c17-5-1-2-7-21-11-13(10-20-21)22-8-4-12-9-19-16-14(15(12)22)3-6-18-16/h3-4,6,8-11H,1-2,7H2,(H,18,19)
InChIKeyQLSATRPSVBYFAY-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.01
Rot. Bonds4

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

4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile (PubChem CID 164619914) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile
PubChem CID164619914
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C16H14N6/c17-5-1-2-7-21-11-13(10-20-21)22-8-4-12-9-19-16-14(15(12)22)3-6-18-16/h3-4,6,8-11H,1-2,7H2,(H,18,19)
InChIKeyQLSATRPSVBYFAY-UHFFFAOYSA-N
XLogP3.01
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.01
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 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile (CID 164619914) is 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile is N#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is QLSATRPSVBYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c17-5-1-2-7-21-11-13(10-20-21)22-8-4-12-9-19-16-14(15(12)22)3-6-18-16/h3-4,6,8-11H,1-2,7H2,(H,18,19).
What are the key properties of 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile?
4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 290.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 164619914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).