5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde

C9H13N3O3 — CID 2757295

IUPAC5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)8-7(12(14)15)6(5-13)11(4)10-8/h5H,1-4H3
InChIKeyJRNHTVSDVAZTAJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.44
Rot. Bonds2

About 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde

5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde (PubChem CID 2757295) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde
PubChem CID2757295
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)8-7(12(14)15)6(5-13)11(4)10-8/h5H,1-4H3
InChIKeyJRNHTVSDVAZTAJ-UHFFFAOYSA-N
XLogP1.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.44
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-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide
CID 2754492
5-Tert-butyl-2-methyl-4-nitropyrazole-3-carboxamide
CID 3744999
3-tert-butyl-N,N-diethyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 918936
azepan-1-yl(3-tert-butyl-1-methyl-4-nitro-1H-pyrazol-5-yl)methanone
CID 3804731
3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917480
N,3-di-tert-butyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917557
1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 11031142
4-Amino-3-t-butyl-1-methylpyrazole-5-carbaldehyde
CID 129934182
3-isobutyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4265345
5-ethyl-1-(2-methoxyethyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 11218717
4-Nitro-3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxamide
CID 12082471
1-Ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxaldehyde
CID 15134193

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde?
The IUPAC name of 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde (CID 2757295) is 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde?
The canonical SMILES for 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C=O.
What is the InChIKey of 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde?
The InChIKey is JRNHTVSDVAZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,3)8-7(12(14)15)6(5-13)11(4)10-8/h5H,1-4H3.
What are the key properties of 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde?
5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde has a molecular weight of 211.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde is sourced from PubChem (CID 2757295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).