ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C15H15FN2O3 — CID 134949128

IUPACethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3/t14-/m1/s1
InChIKeyJYXNCZJDROIRQH-CQSZACIVSA-N
MW290.29 g/mol
LogP1.78
Rot. Bonds3

About ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 134949128) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID134949128
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Nameethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3/t14-/m1/s1
InChIKeyJYXNCZJDROIRQH-CQSZACIVSA-N
XLogP1.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[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
methyl (7R)-3-oxo-7-[3-(trifluoromethyl)phenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924564
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
4-(4-Fluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
CID 58128708
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 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095708
methyl 3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793278
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 134949128) is ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is JYXNCZJDROIRQH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 134949128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).