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

C6H6N4O6 — CID 146680360

IUPAC3-(3,5-dinitropyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O6/c11-6(12)1-2-8-5(10(15)16)3-4(7-8)9(13)14/h3H,1-2H2,(H,11,12)
InChIKeyBDCUMZPAAJDMRD-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.17
Rot. Bonds5

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

3-(3,5-dinitropyrazol-1-yl)propanoic acid (PubChem CID 146680360) has the molecular formula C6H6N4O6 and a molecular weight of 230.14 g/mol. Its IUPAC name is 3-(3,5-dinitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dinitropyrazol-1-yl)propanoic acid
PubChem CID146680360
Molecular FormulaC6H6N4O6
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name3-(3,5-dinitropyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O6/c11-6(12)1-2-8-5(10(15)16)3-4(7-8)9(13)14/h3H,1-2H2,(H,11,12)
InChIKeyBDCUMZPAAJDMRD-UHFFFAOYSA-N
XLogP0.17
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.17
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitropyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(3,5-dinitropyrazol-1-yl)propanoic acid (CID 146680360) is 3-(3,5-dinitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dinitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dinitropyrazol-1-yl)propanoic acid is O=C(O)CCn1nc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dinitropyrazol-1-yl)propanoic acid?
The InChIKey is BDCUMZPAAJDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O6/c11-6(12)1-2-8-5(10(15)16)3-4(7-8)9(13)14/h3H,1-2H2,(H,11,12).
What are the key properties of 3-(3,5-dinitropyrazol-1-yl)propanoic acid?
3-(3,5-dinitropyrazol-1-yl)propanoic acid has a molecular weight of 230.14 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 146680360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).