2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid

C9H14N4O4 — CID 114996940

IUPAC2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
SMILESCCN(c1cn[nH]c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-12(9(2,3)8(14)15)6-5-10-11-7(6)13(16)17/h5H,4H2,1-3H3,(H,10,11)(H,14,15)
InChIKeyZRKLTIVGXCDVPA-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.01
Rot. Bonds5

About 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid

2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid (PubChem CID 114996940) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
PubChem CID114996940
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
SMILESCCN(c1cn[nH]c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-12(9(2,3)8(14)15)6-5-10-11-7(6)13(16)17/h5H,4H2,1-3H3,(H,10,11)(H,14,15)
InChIKeyZRKLTIVGXCDVPA-UHFFFAOYSA-N
XLogP1.01
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid (CID 114996940) is 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid is CCN(c1cn[nH]c1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is ZRKLTIVGXCDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-12(9(2,3)8(14)15)6-5-10-11-7(6)13(16)17/h5H,4H2,1-3H3,(H,10,11)(H,14,15).
What are the key properties of 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid?
2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 242.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114996940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).