1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

C11H15F3N2O — CID 139674895

IUPAC1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCCCCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-2-3-4-5-6-16-10(11(12,13)14)7-9(8-17)15-16/h7-8H,2-6H2,1H3
InChIKeyHOMVZGFAISICKP-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.29
Rot. Bonds6

About 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 139674895) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
PubChem CID139674895
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCCCCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-2-3-4-5-6-16-10(11(12,13)14)7-9(8-17)15-16/h7-8H,2-6H2,1H3
InChIKeyHOMVZGFAISICKP-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (CID 139674895) is 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is CCCCCCn1nc(C=O)cc1C(F)(F)F.
What is the InChIKey of 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is HOMVZGFAISICKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-2-3-4-5-6-16-10(11(12,13)14)7-9(8-17)15-16/h7-8H,2-6H2,1H3.
What are the key properties of 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 248.25 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139674895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).