ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate

C6H7N3O3 — CID 137030473

IUPACethyl 3-hydroxy-5-iminopyrazole-4-carboxylate
SMILES[H]/N=C1\N=NC(O)=C1C(=O)OCC
InChIInChI=1S/C6H7N3O3/c1-2-12-6(11)3-4(7)8-9-5(3)10/h7,10H,2H2,1H3/b7-4-
InChIKeyRZRYVXPWKBYSHT-DAXSKMNVSA-N
MW169.14 g/mol
LogP0.76
Rot. Bonds2

About ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate

ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate (PubChem CID 137030473) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-iminopyrazole-4-carboxylate
PubChem CID137030473
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Nameethyl 3-hydroxy-5-iminopyrazole-4-carboxylate
SMILES[H]/N=C1\N=NC(O)=C1C(=O)OCC
InChIInChI=1S/C6H7N3O3/c1-2-12-6(11)3-4(7)8-9-5(3)10/h7,10H,2H2,1H3/b7-4-
InChIKeyRZRYVXPWKBYSHT-DAXSKMNVSA-N
XLogP0.76
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate
CID 137292164
ethyl 4-(cyanoamino)-5-imino-2-pyrrolidin-1-ylpyrrole-3-carboxylate
CID 176541888
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate
CID 22631319
ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate
CID 135837382
ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 5-imino-4-methylidenethiophene-2-carboxylate
CID 142344469
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate (CID 137030473) is ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate is [H]/N=C1\N=NC(O)=C1C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate?
The InChIKey is RZRYVXPWKBYSHT-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-2-12-6(11)3-4(7)8-9-5(3)10/h7,10H,2H2,1H3/b7-4-.
What are the key properties of ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate?
ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate has a molecular weight of 169.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-iminopyrazole-4-carboxylate is sourced from PubChem (CID 137030473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).