1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde

C7H9N3O3 — CID 15134193

IUPAC1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde
SMILESCCn1nc(C)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C7H9N3O3/c1-3-9-6(4-11)7(10(12)13)5(2)8-9/h4H,3H2,1-2H3
InChIKeyMJTQTMIOAFNMNS-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.93
Rot. Bonds3

About 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde

1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde (PubChem CID 15134193) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde
PubChem CID15134193
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde
SMILESCCn1nc(C)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C7H9N3O3/c1-3-9-6(4-11)7(10(12)13)5(2)8-9/h4H,3H2,1-2H3
InChIKeyMJTQTMIOAFNMNS-UHFFFAOYSA-N
XLogP0.93
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde?
The IUPAC name of 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde (CID 15134193) is 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde?
The canonical SMILES for 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde is CCn1nc(C)c([N+](=O)[O-])c1C=O.
What is the InChIKey of 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde?
The InChIKey is MJTQTMIOAFNMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-3-9-6(4-11)7(10(12)13)5(2)8-9/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde?
1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde has a molecular weight of 183.17 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-nitropyrazole-5-carbaldehyde is sourced from PubChem (CID 15134193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).