2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid

C8H12N4O4 — CID 114995663

IUPAC2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
SMILESCC(CN(C)c1cn[nH]c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H12N4O4/c1-5(8(13)14)4-11(2)6-3-9-10-7(6)12(15)16/h3,5H,4H2,1-2H3,(H,9,10)(H,13,14)
InChIKeyOQSOQPOPVFNVOY-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.47
Rot. Bonds5

About 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid

2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid (PubChem CID 114995663) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
PubChem CID114995663
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
SMILESCC(CN(C)c1cn[nH]c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H12N4O4/c1-5(8(13)14)4-11(2)6-3-9-10-7(6)12(15)16/h3,5H,4H2,1-2H3,(H,9,10)(H,13,14)
InChIKeyOQSOQPOPVFNVOY-UHFFFAOYSA-N
XLogP0.47
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid
CID 114988497
2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
CID 114996940
3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
CID 114988516
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 122064944
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
CID 114995608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid (CID 114995663) is 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid is CC(CN(C)c1cn[nH]c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid?
The InChIKey is OQSOQPOPVFNVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(8(13)14)4-11(2)6-3-9-10-7(6)12(15)16/h3,5H,4H2,1-2H3,(H,9,10)(H,13,14).
What are the key properties of 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid?
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid has a molecular weight of 228.21 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid is sourced from PubChem (CID 114995663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).