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

C11H18N4O4 — CID 66013355

IUPAC5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCCCC(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-14-11(10(15(18)19)8(2)13-14)12-7-5-4-6-9(16)17/h12H,3-7H2,1-2H3,(H,16,17)
InChIKeyHJQZEWYYUTXYQE-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.79
Rot. Bonds8

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

5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid (PubChem CID 66013355) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
PubChem CID66013355
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCCCC(=O)O
InChIInChI=1S/C11H18N4O4/c1-3-14-11(10(15(18)19)8(2)13-14)12-7-5-4-6-9(16)17/h12H,3-7H2,1-2H3,(H,16,17)
InChIKeyHJQZEWYYUTXYQE-UHFFFAOYSA-N
XLogP1.79
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.79
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

6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
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
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
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
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 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid?
The IUPAC name of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid (CID 66013355) is 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid.
What is the SMILES notation for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid?
The canonical SMILES for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid is CCn1nc(C)c([N+](=O)[O-])c1NCCCCC(=O)O.
What is the InChIKey of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid?
The InChIKey is HJQZEWYYUTXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-14-11(10(15(18)19)8(2)13-14)12-7-5-4-6-9(16)17/h12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid?
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid is sourced from PubChem (CID 66013355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).