3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid

C7H8N4O6 — CID 86207988

IUPAC3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H8N4O6/c1-3(2)9-5(7(12)13)4(10(14)15)6(8-9)11(16)17/h3H,1-2H3,(H,12,13)
InChIKeyIBOXBHMVMDVEQZ-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.98
Rot. Bonds4

About 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid

3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 86207988) has the molecular formula C7H8N4O6 and a molecular weight of 244.16 g/mol. Its IUPAC name is 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID86207988
Molecular FormulaC7H8N4O6
Molecular Weight244.16 g/mol
Exact Mass244.04
IUPAC Name3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H8N4O6/c1-3(2)9-5(7(12)13)4(10(14)15)6(8-9)11(16)17/h3H,1-2H3,(H,12,13)
InChIKeyIBOXBHMVMDVEQZ-UHFFFAOYSA-N
XLogP0.98
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.98
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 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid (CID 86207988) is 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is IBOXBHMVMDVEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O6/c1-3(2)9-5(7(12)13)4(10(14)15)6(8-9)11(16)17/h3H,1-2H3,(H,12,13).
What are the key properties of 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid?
3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 244.16 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 86207988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).