3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid

C7H7N3O5 — CID 171665685

IUPAC3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H7N3O5/c1-4(11)3-9-5(7(12)13)2-6(8-9)10(14)15/h2H,3H2,1H3,(H,12,13)
InChIKeyKZRAFYHMJQXEAD-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.08
Rot. Bonds4

About 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid

3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid (PubChem CID 171665685) has the molecular formula C7H7N3O5 and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
PubChem CID171665685
Molecular FormulaC7H7N3O5
Molecular Weight213.15 g/mol
Exact Mass213.04
IUPAC Name3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H7N3O5/c1-4(11)3-9-5(7(12)13)2-6(8-9)10(14)15/h2H,3H2,1H3,(H,12,13)
InChIKeyKZRAFYHMJQXEAD-UHFFFAOYSA-N
XLogP0.08
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid (CID 171665685) is 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid is CC(=O)Cn1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The InChIKey is KZRAFYHMJQXEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O5/c1-4(11)3-9-5(7(12)13)2-6(8-9)10(14)15/h2H,3H2,1H3,(H,12,13).
What are the key properties of 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid has a molecular weight of 213.15 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 171665685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).