3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid

C7H9N3O4 — CID 19619914

IUPAC3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H9N3O4/c1-4(2)9-5(7(11)12)3-6(8-9)10(13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyORAAYBGNOUMNMD-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.07
Rot. Bonds3

About 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid

3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 19619914) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID19619914
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H9N3O4/c1-4(2)9-5(7(11)12)3-6(8-9)10(13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyORAAYBGNOUMNMD-UHFFFAOYSA-N
XLogP1.07
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.07
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 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid (CID 19619914) is 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is ORAAYBGNOUMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(2)9-5(7(11)12)3-6(8-9)10(13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19619914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).