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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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).