1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid

C7H9N3O4 — CID 10465354

IUPAC1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H9N3O4/c1-3-9-6(7(11)12)5(10(13)14)4(2)8-9/h3H2,1-2H3,(H,11,12)
InChIKeyXZQJNUKCAVEBHU-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.82
Rot. Bonds3

About 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid

1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid (PubChem CID 10465354) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid
PubChem CID10465354
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H9N3O4/c1-3-9-6(7(11)12)5(10(13)14)4(2)8-9/h3H2,1-2H3,(H,11,12)
InChIKeyXZQJNUKCAVEBHU-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid (CID 10465354) is 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid is CCn1nc(C)c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid?
The InChIKey is XZQJNUKCAVEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-3-9-6(7(11)12)5(10(13)14)4(2)8-9/h3H2,1-2H3,(H,11,12).
What are the key properties of 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid?
1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 10465354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).