1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde

C17H22N2O — CID 43324205

IUPAC1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
SMILESCCCc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C17H22N2O/c1-5-6-13-7-9-14(10-8-13)16-15(12-20)11-19(18-16)17(2,3)4/h7-12H,5-6H2,1-4H3
InChIKeyRKROZAFYGFZJMF-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.07
Rot. Bonds4

About 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde

1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde (PubChem CID 43324205) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
PubChem CID43324205
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
SMILESCCCc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C17H22N2O/c1-5-6-13-7-9-14(10-8-13)16-15(12-20)11-19(18-16)17(2,3)4/h7-12H,5-6H2,1-4H3
InChIKeyRKROZAFYGFZJMF-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.07
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-(4-propylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde (CID 43324205) is 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde is CCCc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1.
What is the InChIKey of 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is RKROZAFYGFZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-5-6-13-7-9-14(10-8-13)16-15(12-20)11-19(18-16)17(2,3)4/h7-12H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde?
1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 270.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).