4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H14N8O2 — CID 19571449

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-n2ncc3c2ncn2nc(-c4cc(-c5ccc6c(c5)OCO6)n[nH]4)nc32)cc1
InChIInChI=1S/C22H14N8O2/c1-2-4-14(5-3-1)30-21-15(10-24-30)22-25-20(28-29(22)11-23-21)17-9-16(26-27-17)13-6-7-18-19(8-13)32-12-31-18/h1-11H,12H2,(H,26,27)
InChIKeyHISAUYKQOWMQCO-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.25
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571449) has the molecular formula C22H14N8O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571449
Molecular FormulaC22H14N8O2
Molecular Weight422.41 g/mol
Exact Mass422.12
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-n2ncc3c2ncn2nc(-c4cc(-c5ccc6c(c5)OCO6)n[nH]4)nc32)cc1
InChIInChI=1S/C22H14N8O2/c1-2-4-14(5-3-1)30-21-15(10-24-30)22-25-20(28-29(22)11-23-21)17-9-16(26-27-17)13-6-7-18-19(8-13)32-12-31-18/h1-11H,12H2,(H,26,27)
InChIKeyHISAUYKQOWMQCO-UHFFFAOYSA-N
XLogP3.25
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571449) is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1ccc(-n2ncc3c2ncn2nc(-c4cc(-c5ccc6c(c5)OCO6)n[nH]4)nc32)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HISAUYKQOWMQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N8O2/c1-2-4-14(5-3-1)30-21-15(10-24-30)22-25-20(28-29(22)11-23-21)17-9-16(26-27-17)13-6-7-18-19(8-13)32-12-31-18/h1-11H,12H2,(H,26,27).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 422.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).