1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde

C12H18N2O — CID 105459512

IUPAC1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde
SMILESCC(C)(C)n1nc(C=O)cc1C1CCC1
InChIInChI=1S/C12H18N2O/c1-12(2,3)14-11(9-5-4-6-9)7-10(8-15)13-14/h7-9H,4-6H2,1-3H3
InChIKeyKGSAKRPBQDUAGD-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.72
Rot. Bonds2

About 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde

1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde (PubChem CID 105459512) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde
PubChem CID105459512
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde
SMILESCC(C)(C)n1nc(C=O)cc1C1CCC1
InChIInChI=1S/C12H18N2O/c1-12(2,3)14-11(9-5-4-6-9)7-10(8-15)13-14/h7-9H,4-6H2,1-3H3
InChIKeyKGSAKRPBQDUAGD-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.72
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-5-cyclobutylpyrazole-3-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde (CID 105459512) is 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde is CC(C)(C)n1nc(C=O)cc1C1CCC1.
What is the InChIKey of 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde?
The InChIKey is KGSAKRPBQDUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2,3)14-11(9-5-4-6-9)7-10(8-15)13-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde?
1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclobutylpyrazole-3-carbaldehyde is sourced from PubChem (CID 105459512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).