3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile

C19H15N11 — CID 167134882

About 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile

3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile (PubChem CID 167134882) has the molecular formula C19H15N11 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile.

Molecular Properties

• Compound Name: 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile
• PubChem CID: 167134882
• Molecular Formula: C19H15N11
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.15
• IUPAC Name: 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile
• SMILES: Cn1cc(-c2cn3ncc4c3c(n2)-c2cn(C3(CC#N)CN(C#N)C3)nc2N4)cn1
• InChI: InChI=1S/C19H15N11/c1-27-6-12(4-22-27)15-8-29-17-14(5-23-29)25-18-13(16(17)24-15)7-30(26-18)19(2-3-20)9-28(10-19)11-21/h4-8H,2,9-10H2,1H3,(H,25,26)
• InChIKey: GAUFJGRGINWYDZ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 128.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile?

The IUPAC name of 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile (CID 167134882) is 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile.

What is the SMILES notation for 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile?

The canonical SMILES for 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile is Cn1cc(-c2cn3ncc4c3c(n2)-c2cn(C3(CC#N)CN(C#N)C3)nc2N4)cn1.

What is the InChIKey of 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile?

The InChIKey is GAUFJGRGINWYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N11/c1-27-6-12(4-22-27)15-8-29-17-14(5-23-29)25-18-13(16(17)24-15)7-30(26-18)19(2-3-20)9-28(10-19)11-21/h4-8H,2,9-10H2,1H3,(H,25,26).

What are the key properties of 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile?

3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile has a molecular weight of 397.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethyl)-3-[13-(1-methylpyrazol-4-yl)-4,5,7,10,11,14-hexazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8(15),9,12-hexaen-4-yl]azetidine-1-carbonitrile is sourced from PubChem (CID 167134882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).