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

C22H17ClN2O2 — CID 2816208

IUPACethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2c3cccc4cccc(c34)C12
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
InChIKeySYZVGYQOFKBEKX-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.07
Rot. Bonds3

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

ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (PubChem CID 2816208) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
PubChem CID2816208
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Nameethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2c3cccc4cccc(c34)C12
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
InChIKeySYZVGYQOFKBEKX-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The IUPAC name of ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (CID 2816208) is ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.
What is the SMILES notation for ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The canonical SMILES for ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)C2c3cccc4cccc(c34)C12.
What is the InChIKey of ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The InChIKey is SYZVGYQOFKBEKX-UHFFFAOYSA-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.
What are the key properties of ethyl 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
ethyl 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 7-(3-chlorophenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is sourced from PubChem (CID 2816208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).