1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde

C10H16N2O — CID 2776936

IUPAC1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C(C)(C)C)c(C)c1C=O
InChIInChI=1S/C10H16N2O/c1-7-9(6-13)8(2)12(11-7)10(3,4)5/h6H,1-5H3
InChIKeyWQHXOHHEPNBXMF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.07
Rot. Bonds1

About 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde

1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 2776936) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID2776936
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C(C)(C)C)c(C)c1C=O
InChIInChI=1S/C10H16N2O/c1-7-9(6-13)8(2)12(11-7)10(3,4)5/h6H,1-5H3
InChIKeyWQHXOHHEPNBXMF-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde (CID 2776936) is 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(C(C)(C)C)c(C)c1C=O.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is WQHXOHHEPNBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7-9(6-13)8(2)12(11-7)10(3,4)5/h6H,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde?
1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2776936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).