3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid

C7H7N3O4 — CID 163228111

IUPAC3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H7N3O4/c1-2-3-9-5(7(11)12)4-6(8-9)10(13)14/h2,4H,1,3H2,(H,11,12)
InChIKeyRCDFQXOZJHXUCD-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.68
Rot. Bonds4

About 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid

3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 163228111) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID163228111
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H7N3O4/c1-2-3-9-5(7(11)12)4-6(8-9)10(13)14/h2,4H,1,3H2,(H,11,12)
InChIKeyRCDFQXOZJHXUCD-UHFFFAOYSA-N
XLogP0.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid (CID 163228111) is 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is RCDFQXOZJHXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-2-3-9-5(7(11)12)4-6(8-9)10(13)14/h2,4H,1,3H2,(H,11,12).
What are the key properties of 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid?
3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 197.15 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 163228111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).