2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid

C9H14N4O4 — CID 103079285

IUPAC2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
SMILESCC(CN(C)c1nn(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(9(14)15)4-11(2)8-7(13(16)17)5-12(3)10-8/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyHRJSTQFTLHAUHG-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.49
Rot. Bonds5

About 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid

2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid (PubChem CID 103079285) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
PubChem CID103079285
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
SMILESCC(CN(C)c1nn(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(9(14)15)4-11(2)8-7(13(16)17)5-12(3)10-8/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyHRJSTQFTLHAUHG-UHFFFAOYSA-N
XLogP0.49
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
CID 66028282
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663
ethyl 2-[ethyl-(1-methyl-4-nitropyrazol-3-yl)amino]acetate
CID 103080497
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120684493
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid (CID 103079285) is 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid is CC(CN(C)c1nn(C)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
The InChIKey is HRJSTQFTLHAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-6(9(14)15)4-11(2)8-7(13(16)17)5-12(3)10-8/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid?
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid has a molecular weight of 242.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 103079285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).