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'}

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Related Compounds

3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097

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).