diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate

C14H21N3O4 — CID 11380881

IUPACdiethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1CC)C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-5-17-12(8-10(4)16-17)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3
InChIKeyQBJCYSJXDXOZJU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.63
Rot. Bonds7

About diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate (PubChem CID 11380881) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
PubChem CID11380881
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namediethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1CC)C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-5-17-12(8-10(4)16-17)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3
InChIKeyQBJCYSJXDXOZJU-UHFFFAOYSA-N
XLogP1.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-({[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]amino}methylene)malonate
CID 2766161
Diethyl 2-[[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
CID 2818939
ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135600420
diethyl 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)amino]methylidene}malonate
CID 2778616
ethyl (7R)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136791700
ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136791701
ethyl (E)-2-cyano-3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]prop-2-enoate
CID 2366724
1,3-Diethyl 2-[[[3-(1,1-dimethylethyl)-1-methyl-1H-pyrazol-5-yl]amino]methylene]propanedioate
CID 2818987
Diethyl 2-[[(2-cyclohexyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
CID 11198877
Diethyl 2-[[(3-ethyl-1-methylpyrazol-5-yl)amino]methylidene]propanedioate
CID 11312464
Diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate
CID 11404093
Diethyl {[(1-ethyl-1H-pyrazol-5-yl)amino]methylene}malonate
CID 12845080

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate (CID 11380881) is diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is QBJCYSJXDXOZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-17-12(8-10(4)16-17)15-9-11(13(18)20-6-2)14(19)21-7-3/h8-9,15H,5-7H2,1-4H3.
What are the key properties of diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 295.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 11380881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).