ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

C17H20N2O3 — CID 72965972

IUPACethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-4-22-16(21)13-11-18-14(20)10-17(2,3)19(18)15(13)12-8-6-5-7-9-12/h5-9,11,15H,4,10H2,1-3H3
InChIKeyGMZUTKGHRTWHAU-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.42
Rot. Bonds3

About ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 72965972) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID72965972
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-4-22-16(21)13-11-18-14(20)10-17(2,3)19(18)15(13)12-8-6-5-7-9-12/h5-9,11,15H,4,10H2,1-3H3
InChIKeyGMZUTKGHRTWHAU-UHFFFAOYSA-N
XLogP2.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate (CID 72965972) is ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccccc1.
What is the InChIKey of ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is GMZUTKGHRTWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-22-16(21)13-11-18-14(20)10-17(2,3)19(18)15(13)12-8-6-5-7-9-12/h5-9,11,15H,4,10H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 72965972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).