2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde

C10H13F3N2O — CID 125484865

IUPAC2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
SMILESCC(C)(C)n1nc(CC=O)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)15-8(10(11,12)13)6-7(14-15)4-5-16/h5-6H,4H2,1-3H3
InChIKeyCQZZLMSODSASOO-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.40
Rot. Bonds2

About 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde

2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde (PubChem CID 125484865) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
PubChem CID125484865
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
SMILESCC(C)(C)n1nc(CC=O)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)15-8(10(11,12)13)6-7(14-15)4-5-16/h5-6H,4H2,1-3H3
InChIKeyCQZZLMSODSASOO-UHFFFAOYSA-N
XLogP2.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.40
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-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde (CID 125484865) is 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde is CC(C)(C)n1nc(CC=O)cc1C(F)(F)F.
What is the InChIKey of 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The InChIKey is CQZZLMSODSASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-9(2,3)15-8(10(11,12)13)6-7(14-15)4-5-16/h5-6H,4H2,1-3H3.
What are the key properties of 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde has a molecular weight of 234.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 125484865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).