5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate

C24H24N2O4 — CID 67787723

IUPAC5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)OC(C)(C)C)cccc1-2
InChIInChI=1S/C24H24N2O4/c1-5-29-23(28)20-19-14-18-16(12-9-13-17(18)22(27)30-24(2,3)4)21(19)26(25-20)15-10-7-6-8-11-15/h6-13H,5,14H2,1-4H3
InChIKeyQKLYBYGOIOFEQJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.58
Rot. Bonds4

About 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate (PubChem CID 67787723) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
PubChem CID67787723
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)OC(C)(C)C)cccc1-2
InChIInChI=1S/C24H24N2O4/c1-5-29-23(28)20-19-14-18-16(12-9-13-17(18)22(27)30-24(2,3)4)21(19)26(25-20)15-10-7-6-8-11-15/h6-13H,5,14H2,1-4H3
InChIKeyQKLYBYGOIOFEQJ-UHFFFAOYSA-N
XLogP4.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate with MolForge

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Related Compounds

ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate
CID 71062589
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate (CID 67787723) is 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)OC(C)(C)C)cccc1-2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate?
The InChIKey is QKLYBYGOIOFEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-5-29-23(28)20-19-14-18-16(12-9-13-17(18)22(27)30-24(2,3)4)21(19)26(25-20)15-10-7-6-8-11-15/h6-13H,5,14H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 67787723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).