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

C6H7N3O4 — CID 597434

IUPAC1-ethyl-4-nitropyrazole-5-carboxylic acid
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-8-5(6(10)11)4(3-7-8)9(12)13/h3H,2H2,1H3,(H,10,11)
InChIKeyXGQDFPLXJYYOPA-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.51
Rot. Bonds3

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

1-ethyl-4-nitropyrazole-5-carboxylic acid (PubChem CID 597434) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1-ethyl-4-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-nitropyrazole-5-carboxylic acid
PubChem CID597434
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name1-ethyl-4-nitropyrazole-5-carboxylic acid
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-2-8-5(6(10)11)4(3-7-8)9(12)13/h3H,2H2,1H3,(H,10,11)
InChIKeyXGQDFPLXJYYOPA-UHFFFAOYSA-N
XLogP0.51
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.51
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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Related Compounds

1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 535976
1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 592623
1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 1229771
4-amino-1-methyl-1H-pyrazole-5-carboxylic acid
CID 588120
1-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 1231798
1-Ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 10465354
Methyl 1-ethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 54775328
methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate
CID 1255549
4-amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride
CID 44630862
4-amino-1-methyl-1H-pyrazole-3-carboxylic acid hydrochloride
CID 45157158
1-methyl-4-(trifluoroacetamido)-1H-pyrazole-5-carboxylic acid
CID 19406114
4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
CID 19619550

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-nitropyrazole-5-carboxylic acid (CID 597434) is 1-ethyl-4-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-nitropyrazole-5-carboxylic acid is CCn1ncc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 1-ethyl-4-nitropyrazole-5-carboxylic acid?
The InChIKey is XGQDFPLXJYYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-8-5(6(10)11)4(3-7-8)9(12)13/h3H,2H2,1H3,(H,10,11).
What are the key properties of 1-ethyl-4-nitropyrazole-5-carboxylic acid?
1-ethyl-4-nitropyrazole-5-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 597434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).