5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid

C6H7N3O4 — CID 11401182

IUPAC5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-2-3-5(9(12)13)4(6(10)11)8-7-3/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyUDYWTLMYXXTHKR-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.58
Rot. Bonds3

About 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid

5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 11401182) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID11401182
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-2-3-5(9(12)13)4(6(10)11)8-7-3/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyUDYWTLMYXXTHKR-UHFFFAOYSA-N
XLogP0.58
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 11401182) is 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid is CCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is UDYWTLMYXXTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-3-5(9(12)13)4(6(10)11)8-7-3/h2H2,1H3,(H,7,8)(H,10,11).
What are the key properties of 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 11401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).