diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

C19H24FN3O6 — CID 126572603

IUPACdiethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)C(=O)OCC.CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H14FN3O2.C6H10O4/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-3-9-5(7)6(8)10-4-2/h3-7H,2,8,15H2,1H3;3-4H2,1-2H3
InChIKeyQEVSOIYAMCIECZ-UHFFFAOYSA-N
MW409.41 g/mol
LogP1.94
Rot. Bonds6

About diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 126572603) has the molecular formula C19H24FN3O6 and a molecular weight of 409.41 g/mol. Its IUPAC name is diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namediethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID126572603
Molecular FormulaC19H24FN3O6
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Namediethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)C(=O)OCC.CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H14FN3O2.C6H10O4/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-3-9-5(7)6(8)10-4-2/h3-7H,2,8,15H2,1H3;3-4H2,1-2H3
InChIKeyQEVSOIYAMCIECZ-UHFFFAOYSA-N
XLogP1.94
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
ethyl 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 110458349
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 129034804
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate
CID 175080033
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 126572603) is diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1.
What is the InChIKey of diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is QEVSOIYAMCIECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2.C6H10O4/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14;1-3-9-5(7)6(8)10-4-2/h3-7H,2,8,15H2,1H3;3-4H2,1-2H3.
What are the key properties of diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 126572603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).