2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde

C15H18N2O — CID 71415975

IUPAC2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde
SMILESCc1cc(C(C)(C)C)nn1-c1ccccc1C=O
InChIInChI=1S/C15H18N2O/c1-11-9-14(15(2,3)4)16-17(11)13-8-6-5-7-12(13)10-18/h5-10H,1-4H3
InChIKeyXYVVZXOVLQMFHV-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.29
Rot. Bonds2

About 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde

2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde (PubChem CID 71415975) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde
PubChem CID71415975
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde
SMILESCc1cc(C(C)(C)C)nn1-c1ccccc1C=O
InChIInChI=1S/C15H18N2O/c1-11-9-14(15(2,3)4)16-17(11)13-8-6-5-7-12(13)10-18/h5-10H,1-4H3
InChIKeyXYVVZXOVLQMFHV-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.29
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 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde?
The IUPAC name of 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde (CID 71415975) is 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde.
What is the SMILES notation for 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde?
The canonical SMILES for 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde is Cc1cc(C(C)(C)C)nn1-c1ccccc1C=O.
What is the InChIKey of 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde?
The InChIKey is XYVVZXOVLQMFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-9-14(15(2,3)4)16-17(11)13-8-6-5-7-12(13)10-18/h5-10H,1-4H3.
What are the key properties of 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde?
2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylpyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 71415975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).