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

C12H20N4O4 — CID 66015352

IUPAC2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCc1nn(C)c(N(CC)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-6-8-9(16(19)20)10(14(5)13-8)15(7-2)12(3,4)11(17)18/h6-7H2,1-5H3,(H,17,18)
InChIKeyZXYJRIKSWAXYJP-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.58
Rot. Bonds6

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

2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid (PubChem CID 66015352) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
PubChem CID66015352
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCc1nn(C)c(N(CC)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-6-8-9(16(19)20)10(14(5)13-8)15(7-2)12(3,4)11(17)18/h6-7H2,1-5H3,(H,17,18)
InChIKeyZXYJRIKSWAXYJP-UHFFFAOYSA-N
XLogP1.58
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

2-[(1,3-Dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257838
2-[(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261971
2-[(1-Ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262202
2-[(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790673
2-[(1-Ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790867
2-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798891
2-[2,2-Difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 107484114
2-[2,2-Difluoroethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 107484158
2-[2,2-Difluoroethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 107484199
2-[(1-Methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484415
2-[(1-Methyl-4-nitro-3-propylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484453
2-[(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484493

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid (CID 66015352) is 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid is CCc1nn(C)c(N(CC)C(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The InChIKey is ZXYJRIKSWAXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-6-8-9(16(19)20)10(14(5)13-8)15(7-2)12(3,4)11(17)18/h6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 66015352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).