1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C21H20N4O6 — CID 19506175

IUPAC1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-12-6-13(2)8-17(7-12)31-18-10-15(9-16(11-18)25(29)30)22-20(26)14(3)24-5-4-19(23-24)21(27)28/h4-11,14H,1-3H3,(H,22,26)(H,27,28)
InChIKeyBQGAAIZZEXOJGG-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.10
Rot. Bonds7

About 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19506175) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19506175
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-12-6-13(2)8-17(7-12)31-18-10-15(9-16(11-18)25(29)30)22-20(26)14(3)24-5-4-19(23-24)21(27)28/h4-11,14H,1-3H3,(H,22,26)(H,27,28)
InChIKeyBQGAAIZZEXOJGG-UHFFFAOYSA-N
XLogP4.10
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.10
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

N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536976
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504520
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505016
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498216

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19506175) is 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1cc(C)cc(Oc2cc(NC(=O)C(C)n3ccc(C(=O)O)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is BQGAAIZZEXOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-12-6-13(2)8-17(7-12)31-18-10-15(9-16(11-18)25(29)30)22-20(26)14(3)24-5-4-19(23-24)21(27)28/h4-11,14H,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19506175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).