2-(3,5-dinitropyrazol-1-yl)propanoic acid

C6H6N4O6 — CID 146680358

IUPAC2-(3,5-dinitropyrazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O6/c1-3(6(11)12)8-5(10(15)16)2-4(7-8)9(13)14/h2-3H,1H3,(H,11,12)
InChIKeyIWHXZHCGXBACRM-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.35
Rot. Bonds4

About 2-(3,5-dinitropyrazol-1-yl)propanoic acid

2-(3,5-dinitropyrazol-1-yl)propanoic acid (PubChem CID 146680358) has the molecular formula C6H6N4O6 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-(3,5-dinitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dinitropyrazol-1-yl)propanoic acid
PubChem CID146680358
Molecular FormulaC6H6N4O6
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name2-(3,5-dinitropyrazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O6/c1-3(6(11)12)8-5(10(15)16)2-4(7-8)9(13)14/h2-3H,1H3,(H,11,12)
InChIKeyIWHXZHCGXBACRM-UHFFFAOYSA-N
XLogP0.35
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-(2-hydroxyethyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538763
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 114253245
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 114253480
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitropyrazol-1-yl)propanoic acid?
The IUPAC name of 2-(3,5-dinitropyrazol-1-yl)propanoic acid (CID 146680358) is 2-(3,5-dinitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,5-dinitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-(3,5-dinitropyrazol-1-yl)propanoic acid is CC(C(=O)O)n1nc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dinitropyrazol-1-yl)propanoic acid?
The InChIKey is IWHXZHCGXBACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O6/c1-3(6(11)12)8-5(10(15)16)2-4(7-8)9(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 2-(3,5-dinitropyrazol-1-yl)propanoic acid?
2-(3,5-dinitropyrazol-1-yl)propanoic acid has a molecular weight of 230.14 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 146680358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).