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

C16H10N8O2 — CID 135836237

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1cc2c(cc1-c1cc(-c3nc4c5cn[nH]c5ncn4n3)[nH]n1)OCO2
InChIInChI=1S/C16H10N8O2/c1-2-12-13(26-7-25-12)3-8(1)10-4-11(21-20-10)15-19-16-9-5-18-22-14(9)17-6-24(16)23-15/h1-6H,7H2,(H,18,22)(H,20,21)
InChIKeyKHJYMZQLSKGABV-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.79
Rot. Bonds2

About 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135836237) has the molecular formula C16H10N8O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135836237
Molecular FormulaC16H10N8O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1cc2c(cc1-c1cc(-c3nc4c5cn[nH]c5ncn4n3)[nH]n1)OCO2
InChIInChI=1S/C16H10N8O2/c1-2-12-13(26-7-25-12)3-8(1)10-4-11(21-20-10)15-19-16-9-5-18-22-14(9)17-6-24(16)23-15/h1-6H,7H2,(H,18,22)(H,20,21)
InChIKeyKHJYMZQLSKGABV-UHFFFAOYSA-N
XLogP1.79
TPSA118.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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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Related Compounds

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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777073
4-(1,3-benzodioxol-5-yl)-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 59805786
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568155
5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
CID 58527204
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-(1,3-benzodioxol-5-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 83964966
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135836237) is 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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]-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]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1cc2c(cc1-c1cc(-c3nc4c5cn[nH]c5ncn4n3)[nH]n1)OCO2.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is KHJYMZQLSKGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N8O2/c1-2-12-13(26-7-25-12)3-8(1)10-4-11(21-20-10)15-19-16-9-5-18-22-14(9)17-6-24(16)23-15/h1-6H,7H2,(H,18,22)(H,20,21).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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]-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 346.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-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 135836237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).