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

C13H20N2O — CID 61271504

IUPAC3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O/c1-9(10-5-6-10)15-7-11(8-16)12(14-15)13(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyZJIUDRXMPHGANB-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.96
Rot. Bonds3

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

3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (PubChem CID 61271504) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
PubChem CID61271504
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O/c1-9(10-5-6-10)15-7-11(8-16)12(14-15)13(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyZJIUDRXMPHGANB-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.96
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 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (CID 61271504) is 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZJIUDRXMPHGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9(10-5-6-10)15-7-11(8-16)12(14-15)13(2,3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde has a molecular weight of 220.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61271504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).