2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid

C12H11N3O5 — CID 43150045

IUPAC2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CC(=O)O
InChIInChI=1S/C12H11N3O5/c1-7-10(6-11(16)17)12(18)14(13-7)8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,16,17)
InChIKeyBZXMZJRSWVMOHQ-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid

2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid (PubChem CID 43150045) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
PubChem CID43150045
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CC(=O)O
InChIInChI=1S/C12H11N3O5/c1-7-10(6-11(16)17)12(18)14(13-7)8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,16,17)
InChIKeyBZXMZJRSWVMOHQ-UHFFFAOYSA-N
XLogP1.41
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 53263019
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
2-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)acetic acid
CID 103293767
3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid
CID 61305387
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
4-[(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 125126956
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid (CID 43150045) is 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid?
The InChIKey is BZXMZJRSWVMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-10(6-11(16)17)12(18)14(13-7)8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,16,17).
What are the key properties of 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid?
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid has a molecular weight of 277.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 43150045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).