ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate

C23H20N2O2 — CID 2816209

IUPACethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2c3cccc4cccc(c34)C12
InChIInChI=1S/C23H20N2O2/c1-3-27-23(26)21-20-17-8-4-6-15-7-5-9-18(19(15)17)22(20)25(24-21)16-12-10-14(2)11-13-16/h4-13,20,22H,3H2,1-2H3
InChIKeyYXOXADZHMAPNMC-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.73
Rot. Bonds3

About ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate

ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (PubChem CID 2816209) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
PubChem CID2816209
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Nameethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2c3cccc4cccc(c34)C12
InChIInChI=1S/C23H20N2O2/c1-3-27-23(26)21-20-17-8-4-6-15-7-5-9-18(19(15)17)22(20)25(24-21)16-12-10-14(2)11-13-16/h4-13,20,22H,3H2,1-2H3
InChIKeyYXOXADZHMAPNMC-UHFFFAOYSA-N
XLogP4.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The IUPAC name of ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate (CID 2816209) is ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate.
What is the SMILES notation for ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The canonical SMILES for ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)C2c3cccc4cccc(c34)C12.
What is the InChIKey of ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
The InChIKey is YXOXADZHMAPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-3-27-23(26)21-20-17-8-4-6-15-7-5-9-18(19(15)17)22(20)25(24-21)16-12-10-14(2)11-13-16/h4-13,20,22H,3H2,1-2H3.
What are the key properties of ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate?
ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methylphenyl)-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole-9-carboxylate is sourced from PubChem (CID 2816209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).