6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid

C12H20N4O4 — CID 66012370

IUPAC6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O4/c1-3-15-12(11(16(19)20)9(2)14-15)13-8-6-4-5-7-10(17)18/h13H,3-8H2,1-2H3,(H,17,18)
InChIKeyALIUCDDFCWXWIU-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.18
Rot. Bonds9

About 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid

6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid (PubChem CID 66012370) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
PubChem CID66012370
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O4/c1-3-15-12(11(16(19)20)9(2)14-15)13-8-6-4-5-7-10(17)18/h13H,3-8H2,1-2H3,(H,17,18)
InChIKeyALIUCDDFCWXWIU-UHFFFAOYSA-N
XLogP2.18
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine
CID 114468858
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid?
The IUPAC name of 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid (CID 66012370) is 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid is CCn1nc(C)c([N+](=O)[O-])c1NCCCCCC(=O)O.
What is the InChIKey of 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid?
The InChIKey is ALIUCDDFCWXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-15-12(11(16(19)20)9(2)14-15)13-8-6-4-5-7-10(17)18/h13H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid?
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid is sourced from PubChem (CID 66012370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).