2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde

C7H9N3O3 — CID 45157282

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
SMILESCc1nn(CC=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-5-7(10(12)13)6(2)9(8-5)3-4-11/h4H,3H2,1-2H3
InChIKeyBNCVMAVSYXAJDY-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.61
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde (PubChem CID 45157282) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
PubChem CID45157282
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
SMILESCc1nn(CC=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O3/c1-5-7(10(12)13)6(2)9(8-5)3-4-11/h4H,3H2,1-2H3
InChIKeyBNCVMAVSYXAJDY-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde (CID 45157282) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde is Cc1nn(CC=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde?
The InChIKey is BNCVMAVSYXAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-5-7(10(12)13)6(2)9(8-5)3-4-11/h4H,3H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde has a molecular weight of 183.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde is sourced from PubChem (CID 45157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).