1-ethyl-4-nitropyrazole-3-carbaldehyde

C6H7N3O3 — CID 126544083

IUPAC1-ethyl-4-nitropyrazole-3-carbaldehyde
SMILESCCn1cc([N+](=O)[O-])c(C=O)n1
InChIInChI=1S/C6H7N3O3/c1-2-8-3-6(9(11)12)5(4-10)7-8/h3-4H,2H2,1H3
InChIKeyDGXYMFSOCZMMFL-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.62
Rot. Bonds3

About 1-ethyl-4-nitropyrazole-3-carbaldehyde

1-ethyl-4-nitropyrazole-3-carbaldehyde (PubChem CID 126544083) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-ethyl-4-nitropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4-nitropyrazole-3-carbaldehyde
PubChem CID126544083
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1-ethyl-4-nitropyrazole-3-carbaldehyde
SMILESCCn1cc([N+](=O)[O-])c(C=O)n1
InChIInChI=1S/C6H7N3O3/c1-2-8-3-6(9(11)12)5(4-10)7-8/h3-4H,2H2,1H3
InChIKeyDGXYMFSOCZMMFL-UHFFFAOYSA-N
XLogP0.62
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane
CID 178142295
1,3-diethylpyrazole-4-carbaldehyde
CID 23005660
4-bromo-1-ethylpyrazole-3-carbaldehyde
CID 7019416
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 4770786
1-ethyl-4-iodo-3-nitropyrazole
CID 86207958
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
1-ethyl-4-nitro-N-(2-phenylethyl)pyrazol-3-amine
CID 90480930
4-nitro-1-propylpyrazol-3-amine
CID 122604128
[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
CID 19289925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitropyrazole-3-carbaldehyde?
The IUPAC name of 1-ethyl-4-nitropyrazole-3-carbaldehyde (CID 126544083) is 1-ethyl-4-nitropyrazole-3-carbaldehyde.
What is the SMILES notation for 1-ethyl-4-nitropyrazole-3-carbaldehyde?
The canonical SMILES for 1-ethyl-4-nitropyrazole-3-carbaldehyde is CCn1cc([N+](=O)[O-])c(C=O)n1.
What is the InChIKey of 1-ethyl-4-nitropyrazole-3-carbaldehyde?
The InChIKey is DGXYMFSOCZMMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-2-8-3-6(9(11)12)5(4-10)7-8/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-4-nitropyrazole-3-carbaldehyde?
1-ethyl-4-nitropyrazole-3-carbaldehyde has a molecular weight of 169.14 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitropyrazole-3-carbaldehyde is sourced from PubChem (CID 126544083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).