4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde

C12H6F6N2O — CID 18449038

IUPAC4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)9-5-10(12(16,17)18)20(19-9)8-3-1-7(6-21)2-4-8/h1-6H
InChIKeyWIWZHIVAAXWLHM-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.72
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde (PubChem CID 18449038) has the molecular formula C12H6F6N2O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde
PubChem CID18449038
Molecular FormulaC12H6F6N2O
Molecular Weight308.18 g/mol
Exact Mass308.04
IUPAC Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)9-5-10(12(16,17)18)20(19-9)8-3-1-7(6-21)2-4-8/h1-6H
InChIKeyWIWZHIVAAXWLHM-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.72
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 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde (CID 18449038) is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde is O=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The InChIKey is WIWZHIVAAXWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O/c13-11(14,15)9-5-10(12(16,17)18)20(19-9)8-3-1-7(6-21)2-4-8/h1-6H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde has a molecular weight of 308.18 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzaldehyde is sourced from PubChem (CID 18449038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).