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

C12H20N4O4 — CID 66028282

IUPAC2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
SMILESCc1nn(C(C)C)c(N(C)CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(2)15-11(10(16(19)20)9(4)13-15)14(5)6-8(3)12(17)18/h7-8H,6H2,1-5H3,(H,17,18)
InChIKeyTUYHDQZGYDIMON-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.84
Rot. Bonds6

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

2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid (PubChem CID 66028282) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
PubChem CID66028282
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
SMILESCc1nn(C(C)C)c(N(C)CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(2)15-11(10(16(19)20)9(4)13-15)14(5)6-8(3)12(17)18/h7-8H,6H2,1-5H3,(H,17,18)
InChIKeyTUYHDQZGYDIMON-UHFFFAOYSA-N
XLogP1.84
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.84
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-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid (CID 66028282) is 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid is Cc1nn(C(C)C)c(N(C)CC(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid?
The InChIKey is TUYHDQZGYDIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(2)15-11(10(16(19)20)9(4)13-15)14(5)6-8(3)12(17)18/h7-8H,6H2,1-5H3,(H,17,18).
What are the key properties of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid?
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 66028282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).