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

C14H14N4O6 — CID 19504520

IUPAC1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C14H14N4O6/c1-8(17-6-5-11(16-17)14(20)21)13(19)15-10-4-3-9(18(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,15,19)(H,20,21)
InChIKeyXRRSDUUBKPZDHG-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.70
Rot. Bonds6

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

1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19504520) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19504520
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Name1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C14H14N4O6/c1-8(17-6-5-11(16-17)14(20)21)13(19)15-10-4-3-9(18(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,15,19)(H,20,21)
InChIKeyXRRSDUUBKPZDHG-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'}

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Related Compounds

1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537149
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 90518061
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19504520) is 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is XRRSDUUBKPZDHG-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(18(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-(2-methoxy-4-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-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19504520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).