1-tert-butyl-5-phenylpyrazole-3-carbaldehyde

C14H16N2O — CID 105485865

IUPAC1-tert-butyl-5-phenylpyrazole-3-carbaldehyde
SMILESCC(C)(C)n1nc(C=O)cc1-c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-17)15-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyAQOQGOPVQIDGSS-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.12
Rot. Bonds2

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

1-tert-butyl-5-phenylpyrazole-3-carbaldehyde (PubChem CID 105485865) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-phenylpyrazole-3-carbaldehyde
PubChem CID105485865
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-tert-butyl-5-phenylpyrazole-3-carbaldehyde
SMILESCC(C)(C)n1nc(C=O)cc1-c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-17)15-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyAQOQGOPVQIDGSS-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.12
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-phenylpyrazole-3-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde (CID 105485865) is 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde is CC(C)(C)n1nc(C=O)cc1-c1ccccc1.
What is the InChIKey of 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde?
The InChIKey is AQOQGOPVQIDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-17)15-16)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 1-tert-butyl-5-phenylpyrazole-3-carbaldehyde?
1-tert-butyl-5-phenylpyrazole-3-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 3.12, 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-phenylpyrazole-3-carbaldehyde is sourced from PubChem (CID 105485865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).