1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde

C17H23N3O — CID 79827120

IUPAC1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
SMILESCCN(C)c1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C17H23N3O/c1-6-19(5)15-9-7-13(8-10-15)16-14(12-21)11-20(18-16)17(2,3)4/h7-12H,6H2,1-5H3
InChIKeyHJVVZOFCWAJUBE-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.57
Rot. Bonds4

About 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde

1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde (PubChem CID 79827120) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
PubChem CID79827120
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
SMILESCCN(C)c1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C17H23N3O/c1-6-19(5)15-9-7-13(8-10-15)16-14(12-21)11-20(18-16)17(2,3)4/h7-12H,6H2,1-5H3
InChIKeyHJVVZOFCWAJUBE-UHFFFAOYSA-N
XLogP3.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde (CID 79827120) is 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde is CCN(C)c1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde?
The InChIKey is HJVVZOFCWAJUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-6-19(5)15-9-7-13(8-10-15)16-14(12-21)11-20(18-16)17(2,3)4/h7-12H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde?
1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde has a molecular weight of 285.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 79827120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).