4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C26H20N6 — CID 66629415

IUPAC4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(Cn5cccn5)cc4)nc3n2n1
InChIInChI=1S/C26H20N6/c1-18-14-24-27-16-22-15-23(20-6-3-2-4-7-20)25(29-26(22)32(24)30-18)21-10-8-19(9-11-21)17-31-13-5-12-28-31/h2-16H,17H2,1H3
InChIKeyGWNOCJKINSTVGE-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.16
Rot. Bonds4

About 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 66629415) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID66629415
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(Cn5cccn5)cc4)nc3n2n1
InChIInChI=1S/C26H20N6/c1-18-14-24-27-16-22-15-23(20-6-3-2-4-7-20)25(29-26(22)32(24)30-18)21-10-8-19(9-11-21)17-31-13-5-12-28-31/h2-16H,17H2,1H3
InChIKeyGWNOCJKINSTVGE-UHFFFAOYSA-N
XLogP5.16
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 66629415) is 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(Cn5cccn5)cc4)nc3n2n1.
What is the InChIKey of 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is GWNOCJKINSTVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6/c1-18-14-24-27-16-22-15-23(20-6-3-2-4-7-20)25(29-26(22)32(24)30-18)21-10-8-19(9-11-21)17-31-13-5-12-28-31/h2-16H,17H2,1H3.
What are the key properties of 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 416.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-phenyl-12-[4-(pyrazol-1-ylmethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 66629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).