(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H21N3O2 — CID 51505726

IUPAC(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H21N3O2/c1-12-19(13(2)23(22-12)11-14-6-4-3-5-7-14)24-20(25)17-15-8-9-16(10-15)18(17)21(24)26/h3-9,15-18H,10-11H2,1-2H3/t15-,16+,17-,18+
InChIKeyGHGGJNHGLFZHJL-USTZCAOPSA-N
MW347.42 g/mol
LogP2.86
Rot. Bonds3

About (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 51505726) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID51505726
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H21N3O2/c1-12-19(13(2)23(22-12)11-14-6-4-3-5-7-14)24-20(25)17-15-8-9-16(10-15)18(17)21(24)26/h3-9,15-18H,10-11H2,1-2H3/t15-,16+,17-,18+
InChIKeyGHGGJNHGLFZHJL-USTZCAOPSA-N
XLogP2.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98422285
(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98221674
(3aS,4R,7R,7aR)-2-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100810574
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(1R,2R,6R,7R)-4-(2,6-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124837322
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
CID 19589807
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91653706
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 51505726) is (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1nn(Cc2ccccc2)c(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GHGGJNHGLFZHJL-USTZCAOPSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-19(13(2)23(22-12)11-14-6-4-3-5-7-14)24-20(25)17-15-8-9-16(10-15)18(17)21(24)26/h3-9,15-18H,10-11H2,1-2H3/t15-,16+,17-,18+.
What are the key properties of (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 51505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).