methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C14H13FN2O3 — CID 134924449

IUPACmethyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14(19)10-8-17-12(18)6-7-16(17)13(10)9-4-2-3-5-11(9)15/h2-5,8,13H,6-7H2,1H3/t13-/m1/s1
InChIKeyYPOMATLKINNYOQ-CYBMUJFWSA-N
MW276.27 g/mol
LogP1.39
Rot. Bonds2

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

methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 134924449) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID134924449
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Namemethyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14(19)10-8-17-12(18)6-7-16(17)13(10)9-4-2-3-5-11(9)15/h2-5,8,13H,6-7H2,1H3/t13-/m1/s1
InChIKeyYPOMATLKINNYOQ-CYBMUJFWSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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Related Compounds

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
methyl 2-(4-fluorophenyl)-1-methyl-2H-pyrazolo[1,5-a]pyridine-3-carboxylate
CID 69603163
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
(7R)-6-acetyl-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 12080128
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 methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 134924449) is methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is COC(=O)C1=CN2C(=O)CCN2[C@@H]1c1ccccc1F.
What is the InChIKey of methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is YPOMATLKINNYOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-14(19)10-8-17-12(18)6-7-16(17)13(10)9-4-2-3-5-11(9)15/h2-5,8,13H,6-7H2,1H3/t13-/m1/s1.
What are the key properties of methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 276.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 134924449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).