2-(3-nitropyrazol-1-yl)-2-phenylacetic acid

C11H9N3O4 — CID 61176232

IUPAC2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H9N3O4/c15-11(16)10(8-4-2-1-3-5-8)13-7-6-9(12-13)14(17)18/h1-7,10H,(H,15,16)
InChIKeyKRVIVXVMDXYFLS-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.47
Rot. Bonds4

About 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid

2-(3-nitropyrazol-1-yl)-2-phenylacetic acid (PubChem CID 61176232) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
PubChem CID61176232
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H9N3O4/c15-11(16)10(8-4-2-1-3-5-8)13-7-6-9(12-13)14(17)18/h1-7,10H,(H,15,16)
InChIKeyKRVIVXVMDXYFLS-UHFFFAOYSA-N
XLogP1.47
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.47
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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Related Compounds

(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
(3-nitropyrazol-1-yl)-phenylmethanone
CID 700133
2-(3-nitropyrazol-1-yl)pentan-3-one
CID 64868446
3-nitro-1-phenylpyrazole
CID 12581098
5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79083741
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
CID 64581886
ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
CID 106676929
1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
CID 62025115
2-(3-nitropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61177578
1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile
CID 175003192
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid (CID 61176232) is 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid is O=C(O)C(c1ccccc1)n1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid?
The InChIKey is KRVIVXVMDXYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)10(8-4-2-1-3-5-8)13-7-6-9(12-13)14(17)18/h1-7,10H,(H,15,16).
What are the key properties of 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid?
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid has a molecular weight of 247.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-2-phenylacetic acid is sourced from PubChem (CID 61176232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).