4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid

C12H11N3O6 — CID 53263019

IUPAC4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CCO
InChIInChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,9,16H,5-6H2,(H,18,19)
InChIKeyYQPYKIHQJPQWQD-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.38
Rot. Bonds5

About 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid

4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 53263019) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID53263019
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CCO
InChIInChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,9,16H,5-6H2,(H,18,19)
InChIKeyYQPYKIHQJPQWQD-UHFFFAOYSA-N
XLogP0.38
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
4-(2-hydroxyethyl)-5-methyl-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 116817681
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 63742736
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
CID 11946912

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid (CID 53263019) is 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is YQPYKIHQJPQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,9,16H,5-6H2,(H,18,19).
What are the key properties of 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid?
4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 293.24 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 53263019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).