2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid

C8H11N3O4 — CID 79629862

IUPAC2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
SMILESCC(C)(Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-8(2,7(12)13)5-10-4-3-6(9-10)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyJPRVQAXGCIMNLB-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.90
Rot. Bonds4

About 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid

2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid (PubChem CID 79629862) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
PubChem CID79629862
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
SMILESCC(C)(Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-8(2,7(12)13)5-10-4-3-6(9-10)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyJPRVQAXGCIMNLB-UHFFFAOYSA-N
XLogP0.90
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid (CID 79629862) is 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid is CC(C)(Cn1ccc([N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid?
The InChIKey is JPRVQAXGCIMNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-8(2,7(12)13)5-10-4-3-6(9-10)11(14)15/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid?
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 79629862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).