3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde

C14H16N2O — CID 39222110

IUPAC3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde
SMILESCC(C)(C)c1[nH]ncc1-c1cccc(C=O)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13-12(8-15-16-13)11-6-4-5-10(7-11)9-17/h4-9H,1-3H3,(H,15,16)
InChIKeyXRZSIXWAMRFUIR-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.19
Rot. Bonds2

About 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde

3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde (PubChem CID 39222110) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde
PubChem CID39222110
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde
SMILESCC(C)(C)c1[nH]ncc1-c1cccc(C=O)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13-12(8-15-16-13)11-6-4-5-10(7-11)9-17/h4-9H,1-3H3,(H,15,16)
InChIKeyXRZSIXWAMRFUIR-UHFFFAOYSA-N
XLogP3.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde (CID 39222110) is 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde is CC(C)(C)c1[nH]ncc1-c1cccc(C=O)c1.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde?
The InChIKey is XRZSIXWAMRFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13-12(8-15-16-13)11-6-4-5-10(7-11)9-17/h4-9H,1-3H3,(H,15,16).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde?
3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde has a molecular weight of 228.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 39222110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).