ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C14H12FN3O4 — CID 3624242

IUPACethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3F)C(=O)C2NN1
InChIInChI=1S/C14H12FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-6-4-3-5-7(8)15/h3-6,10,16-17H,2H2,1H3
InChIKeyINMDHMYIPCYVHY-UHFFFAOYSA-N
MW305.27 g/mol
LogP-0.01
Rot. Bonds3

About ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3624242) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3624242
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3F)C(=O)C2NN1
InChIInChI=1S/C14H12FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-6-4-3-5-7(8)15/h3-6,10,16-17H,2H2,1H3
InChIKeyINMDHMYIPCYVHY-UHFFFAOYSA-N
XLogP-0.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3336843
ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4230991
ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4051591
ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 92853464
methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5012999
ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676690
ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163261
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
ethyl 2-[4-(2-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716589
ethyl 2-[(2R)-4-(2-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 93321113
ethyl (6R)-6-(2-fluorophenyl)-3,5-dimethyl-2-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 762318
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3624242) is ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3ccccc3F)C(=O)C2NN1.
What is the InChIKey of ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is INMDHMYIPCYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-6-4-3-5-7(8)15/h3-6,10,16-17H,2H2,1H3.
What are the key properties of ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 305.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3624242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).