1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde

C18H24N2O — CID 43324213

IUPAC1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)Cc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C18H24N2O/c1-13(2)10-14-6-8-15(9-7-14)17-16(12-21)11-20(19-17)18(3,4)5/h6-9,11-13H,10H2,1-5H3
InChIKeyHYBTWZJXZXBRQO-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.32
Rot. Bonds4

About 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde

1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 43324213) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID43324213
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)Cc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1
InChIInChI=1S/C18H24N2O/c1-13(2)10-14-6-8-15(9-7-14)17-16(12-21)11-20(19-17)18(3,4)5/h6-9,11-13H,10H2,1-5H3
InChIKeyHYBTWZJXZXBRQO-UHFFFAOYSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.32
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-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde (CID 43324213) is 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde is CC(C)Cc1ccc(-c2nn(C(C)(C)C)cc2C=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is HYBTWZJXZXBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13(2)10-14-6-8-15(9-7-14)17-16(12-21)11-20(19-17)18(3,4)5/h6-9,11-13H,10H2,1-5H3.
What are the key properties of 1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 284.40 g/mol, XLogP of 4.32, 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-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).