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

C12H20N4O4 — CID 81065258

IUPAC3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
SMILESCc1nn(C(C)C)c(NCC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(2)15-12(11(16(19)20)9(4)14-15)13-6-8(3)5-10(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyFJSBQGHKYNXBTI-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.20
Rot. Bonds7

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

3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid (PubChem CID 81065258) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
PubChem CID81065258
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
SMILESCc1nn(C(C)C)c(NCC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(2)15-12(11(16(19)20)9(4)14-15)13-6-8(3)5-10(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyFJSBQGHKYNXBTI-UHFFFAOYSA-N
XLogP2.20
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}

Analyze 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid (CID 81065258) is 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid is Cc1nn(C(C)C)c(NCC(C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is FJSBQGHKYNXBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(2)15-12(11(16(19)20)9(4)14-15)13-6-8(3)5-10(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 81065258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).