ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C21H20N2O3 — CID 72701274

IUPACethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(c3ccccc3)N2C1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)17-14-22-19(24)13-18(15-9-5-3-6-10-15)23(22)20(17)16-11-7-4-8-12-16/h3-12,14,18,20H,2,13H2,1H3
InChIKeyYHCJYCFUDVAMGE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 72701274) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID72701274
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(c3ccccc3)N2C1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)17-14-22-19(24)13-18(15-9-5-3-6-10-15)23(22)20(17)16-11-7-4-8-12-16/h3-12,14,18,20H,2,13H2,1H3
InChIKeyYHCJYCFUDVAMGE-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924449
methyl (7R)-3-oxo-7-[3-(trifluoromethyl)phenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924564
ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134949128
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
ethyl (7R)-7-(3-chlorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255170
ethyl 7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701272
ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
CID 6149617
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
ethyl 7-(4-chlorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 49851641
ethyl (7R)-7-(4-iodophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72191549
Methyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095707
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095708

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 72701274) is ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CC(c3ccccc3)N2C1c1ccccc1.
What is the InChIKey of ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is YHCJYCFUDVAMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-21(25)17-14-22-19(24)13-18(15-9-5-3-6-10-15)23(22)20(17)16-11-7-4-8-12-16/h3-12,14,18,20H,2,13H2,1H3.
What are the key properties of ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 72701274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).