2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde

C11H7F3N2O — CID 87521767

IUPAC2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1-c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-1-2-10(7(3-9)6-17)8-4-15-16-5-8/h1-6H,(H,15,16)
InChIKeyJIPQHHKCWPPSER-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.91
Rot. Bonds2

About 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde

2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 87521767) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde
PubChem CID87521767
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1-c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-1-2-10(7(3-9)6-17)8-4-15-16-5-8/h1-6H,(H,15,16)
InChIKeyJIPQHHKCWPPSER-UHFFFAOYSA-N
XLogP2.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde (CID 87521767) is 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is JIPQHHKCWPPSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)9-1-2-10(7(3-9)6-17)8-4-15-16-5-8/h1-6H,(H,15,16).
What are the key properties of 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde?
2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 240.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87521767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).