1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C14H14N4O6 — CID 19504490

IUPAC1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2ccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O6/c1-8(17-6-5-11(16-17)14(20)21)13(19)15-10-4-3-9(24-2)7-12(10)18(22)23/h3-8H,1-2H3,(H,15,19)(H,20,21)
InChIKeyRLCKJGVWEDUOIQ-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.70
Rot. Bonds6

About 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19504490) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19504490
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Name1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2ccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O6/c1-8(17-6-5-11(16-17)14(20)21)13(19)15-10-4-3-9(24-2)7-12(10)18(22)23/h3-8H,1-2H3,(H,15,19)(H,20,21)
InChIKeyRLCKJGVWEDUOIQ-UHFFFAOYSA-N
XLogP1.70
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
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'}

Analyze 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504520
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
1-ethyl-N-(4-methoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262186
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19504490) is 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is COc1ccc(NC(=O)C(C)n2ccc(C(=O)O)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is RLCKJGVWEDUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6/c1-8(17-6-5-11(16-17)14(20)21)13(19)15-10-4-3-9(24-2)7-12(10)18(22)23/h3-8H,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19504490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).