2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid

C12H18N4O4 — CID 79845508

IUPAC2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
SMILESCCc1nn(C)c(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-3-8-10(16(19)20)11(15(2)14-8)13-12(5-4-6-12)7-9(17)18/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyYTFRZRZCVCLAOU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.70
Rot. Bonds6

About 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid

2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid (PubChem CID 79845508) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
PubChem CID79845508
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
SMILESCCc1nn(C)c(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-3-8-10(16(19)20)11(15(2)14-8)13-12(5-4-6-12)7-9(17)18/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyYTFRZRZCVCLAOU-UHFFFAOYSA-N
XLogP1.70
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.70
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 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445571
2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
CID 66010819
1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 66016287
3-ethyl-1-methyl-4-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyrazol-5-amine
CID 79362830
[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
CID 106299616
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
1-methyl-N-(1-methylcyclopentyl)-4-nitro-3-propylpyrazol-5-amine
CID 66017867
3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 113346535
N-(azetidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66188443
2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79845326
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid (CID 79845508) is 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid is CCc1nn(C)c(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid?
The InChIKey is YTFRZRZCVCLAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-8-10(16(19)20)11(15(2)14-8)13-12(5-4-6-12)7-9(17)18/h13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid?
2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).