ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate

C22H17ClN2O2 — CID 7195312

IUPACethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H]2c3cccc4cccc(c34)[C@H]12
InChIInChI=1S/C22H17ClN2O2/c1-2-27-22(26)20-19-16-10-3-6-13-7-4-11-17(18(13)16)21(19)25(24-20)15-9-5-8-14(23)12-15/h3-12,19,21H,2H2,1H3/t19-,21+/m1/s1
InChIKeySYZVGYQOFKBEKX-CTNGQTDRSA-N
MW376.84 g/mol
LogP5.07
Rot. Bonds3

About ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate

ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (PubChem CID 7195312) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.

Molecular Properties

Compound Nameethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
PubChem CID7195312
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Nameethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H]2c3cccc4cccc(c34)[C@H]12
InChIInChI=1S/C22H17ClN2O2/c1-2-27-22(26)20-19-16-10-3-6-13-7-4-11-17(18(13)16)21(19)25(24-20)15-9-5-8-14(23)12-15/h3-12,19,21H,2H2,1H3/t19-,21+/m1/s1
InChIKeySYZVGYQOFKBEKX-CTNGQTDRSA-N
XLogP5.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate with MolForge

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Related Compounds

ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367402
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
ethyl (3aS,6aR)-5-(3-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27845583
ethyl (3aR,6aS)-1-acetyl-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7688561
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
7,9-diphenyl-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole
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CID 76849388

Frequently Asked Questions

What is the IUPAC name of ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The IUPAC name of ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (CID 7195312) is ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.
What is the SMILES notation for ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The canonical SMILES for ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H]2c3cccc4cccc(c34)[C@H]12.
What is the InChIKey of ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The InChIKey is SYZVGYQOFKBEKX-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-2-27-22(26)20-19-16-10-3-6-13-7-4-11-17(18(13)16)21(19)25(24-20)15-9-5-8-14(23)12-15/h3-12,19,21H,2H2,1H3/t19-,21+/m1/s1.
What are the key properties of ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6bR,9aS)-7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is sourced from PubChem (CID 7195312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).