diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate

C13H14N4O5 — CID 135604484

IUPACdiethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(\C=N\c1[nH]ncc1C#N)C(=O)OCC
InChIInChI=1S/C13H14N4O5/c1-3-21-12(19)9(10(18)13(20)22-4-2)7-15-11-8(5-14)6-16-17-11/h6-7,18H,3-4H2,1-2H3,(H,16,17)/b10-9-,15-7+
InChIKeyXSDXKXBNNHWJAA-IOEGRWEBSA-N
MW306.28 g/mol
LogP0.92
Rot. Bonds6

About diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate

diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate (PubChem CID 135604484) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate
PubChem CID135604484
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Namediethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(\C=N\c1[nH]ncc1C#N)C(=O)OCC
InChIInChI=1S/C13H14N4O5/c1-3-21-12(19)9(10(18)13(20)22-4-2)7-15-11-8(5-14)6-16-17-11/h6-7,18H,3-4H2,1-2H3,(H,16,17)/b10-9-,15-7+
InChIKeyXSDXKXBNNHWJAA-IOEGRWEBSA-N
XLogP0.92
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
CID 135519480
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
CID 70337335
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
3-(4-cyano-1H-pyrazol-5-yl)-1,1-diethylurea
CID 79503578
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate (CID 135604484) is diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate is CCOC(=O)/C(O)=C(\C=N\c1[nH]ncc1C#N)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate?
The InChIKey is XSDXKXBNNHWJAA-IOEGRWEBSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-3-21-12(19)9(10(18)13(20)22-4-2)7-15-11-8(5-14)6-16-17-11/h6-7,18H,3-4H2,1-2H3,(H,16,17)/b10-9-,15-7+.
What are the key properties of diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate?
diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate has a molecular weight of 306.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate is sourced from PubChem (CID 135604484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).