1-butyl-4-nitropyrazole-5-carbaldehyde

C8H11N3O3 — CID 139674849

IUPAC1-butyl-4-nitropyrazole-5-carbaldehyde
SMILESCCCCn1ncc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H11N3O3/c1-2-3-4-10-8(6-12)7(5-9-10)11(13)14/h5-6H,2-4H2,1H3
InChIKeyYAJGJRTTXNTZJE-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.40
Rot. Bonds5

About 1-butyl-4-nitropyrazole-5-carbaldehyde

1-butyl-4-nitropyrazole-5-carbaldehyde (PubChem CID 139674849) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-butyl-4-nitropyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-butyl-4-nitropyrazole-5-carbaldehyde
PubChem CID139674849
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-butyl-4-nitropyrazole-5-carbaldehyde
SMILESCCCCn1ncc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H11N3O3/c1-2-3-4-10-8(6-12)7(5-9-10)11(13)14/h5-6H,2-4H2,1H3
InChIKeyYAJGJRTTXNTZJE-UHFFFAOYSA-N
XLogP1.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.40
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-butyl-4-nitropyrazole-5-carbaldehyde?
The IUPAC name of 1-butyl-4-nitropyrazole-5-carbaldehyde (CID 139674849) is 1-butyl-4-nitropyrazole-5-carbaldehyde.
What is the SMILES notation for 1-butyl-4-nitropyrazole-5-carbaldehyde?
The canonical SMILES for 1-butyl-4-nitropyrazole-5-carbaldehyde is CCCCn1ncc([N+](=O)[O-])c1C=O.
What is the InChIKey of 1-butyl-4-nitropyrazole-5-carbaldehyde?
The InChIKey is YAJGJRTTXNTZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-3-4-10-8(6-12)7(5-9-10)11(13)14/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-4-nitropyrazole-5-carbaldehyde?
1-butyl-4-nitropyrazole-5-carbaldehyde has a molecular weight of 197.19 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-nitropyrazole-5-carbaldehyde is sourced from PubChem (CID 139674849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).