ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate

C12H11N3O5 — CID 727572

IUPACethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C12H11N3O5/c1-2-20-12(17)11-10(16)7-14(13-11)8-3-5-9(6-4-8)15(18)19/h3-7,16H,2H2,1H3
InChIKeyYCORTVKYQADVAR-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.66
Rot. Bonds4

About ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 727572) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID727572
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Nameethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C12H11N3O5/c1-2-20-12(17)11-10(16)7-14(13-11)8-3-5-9(6-4-8)15(18)19/h3-7,16H,2H2,1H3
InChIKeyYCORTVKYQADVAR-UHFFFAOYSA-N
XLogP1.66
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 727572) is ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O.
What is the InChIKey of ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is YCORTVKYQADVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-20-12(17)11-10(16)7-14(13-11)8-3-5-9(6-4-8)15(18)19/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 727572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).