ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

C17H19ClN2O3 — CID 102287501

IUPACethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3/c1-4-23-16(22)13-10-19-14(21)9-17(2,3)20(19)15(13)11-5-7-12(18)8-6-11/h5-8,10,15H,4,9H2,1-3H3
InChIKeyLZDGOKDGJNTODD-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.07
Rot. Bonds3

About ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 102287501) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID102287501
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3/c1-4-23-16(22)13-10-19-14(21)9-17(2,3)20(19)15(13)11-5-7-12(18)8-6-11/h5-8,10,15H,4,9H2,1-3H3
InChIKeyLZDGOKDGJNTODD-UHFFFAOYSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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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
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 (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
dimethyl 2-(4-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497312
Dimethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505764
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-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095706
Methyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095707

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (CID 102287501) is ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is LZDGOKDGJNTODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-4-23-16(22)13-10-19-14(21)9-17(2,3)20(19)15(13)11-5-7-12(18)8-6-11/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 102287501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).