6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C22H23N3O2 — CID 10832436

IUPAC6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC=C1n2c(=O)n(C)c(=O)n2C(C)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-16-22(14-18-10-6-4-7-11-18,15-19-12-8-5-9-13-19)17(2)25-21(27)23(3)20(26)24(16)25/h4-13,17H,1,14-15H2,2-3H3
InChIKeyXCLMLHLYQHIRBP-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.87
Rot. Bonds4

About 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 10832436) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID10832436
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC=C1n2c(=O)n(C)c(=O)n2C(C)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-16-22(14-18-10-6-4-7-11-18,15-19-12-8-5-9-13-19)17(2)25-21(27)23(3)20(26)24(16)25/h4-13,17H,1,14-15H2,2-3H3
InChIKeyXCLMLHLYQHIRBP-UHFFFAOYSA-N
XLogP2.87
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione with MolForge

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Related Compounds

4-Methyl-10-(1-phenyl-ethylidene)-2,4,6-triaza-tricyclo[5.2.1.0(2,6)]decane-3,5-dione
CID 598078
3,5,7-Triazatricyclo[6.3.0.0(3,7)]undec-11-ene-4,6-dione, 2,2-diphenyl-5-methyl-
CID 615813
6-benzyl-2,6,7-trimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10016792
(1R,7S)-4,10,10-trimethyl-1,7-diphenyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 9975846
(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10041268
(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10362906
6-Benzyl-2,6-dimethyl-5,7-dimethylidenepyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10636709
6,6-Dibenzyl-2-methyl-5,7-dimethylidenepyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10689822
4-Methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90487274
(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 94037304
(1S,7S)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98163958
(1R,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98163959

Frequently Asked Questions

What is the IUPAC name of 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 10832436) is 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is C=C1n2c(=O)n(C)c(=O)n2C(C)C1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is XCLMLHLYQHIRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16-22(14-18-10-6-4-7-11-18,15-19-12-8-5-9-13-19)17(2)25-21(27)23(3)20(26)24(16)25/h4-13,17H,1,14-15H2,2-3H3.
What are the key properties of 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 10832436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).