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

C11H7F3N2O — CID 39870308

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h1-7H
InChIKeyRIMOQNXDOVWXGJ-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.70
Rot. Bonds2

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

4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde (PubChem CID 39870308) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
PubChem CID39870308
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h1-7H
InChIKeyRIMOQNXDOVWXGJ-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.70
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-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde (CID 39870308) is 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde is O=Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
The InChIKey is RIMOQNXDOVWXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h1-7H.
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde?
4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde has a molecular weight of 240.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde is sourced from PubChem (CID 39870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).