5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C17H10ClF3N2O — CID 53248948

IUPAC5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF3N2O/c18-12-8-6-11(7-9-12)15-14(10-24)16(17(19,20)21)22-23(15)13-4-2-1-3-5-13/h1-10H
InChIKeyYEBAWYVHPNUTJE-UHFFFAOYSA-N
MW350.73 g/mol
LogP5.02
Rot. Bonds3

About 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 53248948) has the molecular formula C17H10ClF3N2O and a molecular weight of 350.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID53248948
Molecular FormulaC17H10ClF3N2O
Molecular Weight350.73 g/mol
Exact Mass350.04
IUPAC Name5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF3N2O/c18-12-8-6-11(7-9-12)15-14(10-24)16(17(19,20)21)22-23(15)13-4-2-1-3-5-13/h1-10H
InChIKeyYEBAWYVHPNUTJE-UHFFFAOYSA-N
XLogP5.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.73
LogP ≤ 55.02
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 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 53248948) is 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is YEBAWYVHPNUTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O/c18-12-8-6-11(7-9-12)15-14(10-24)16(17(19,20)21)22-23(15)13-4-2-1-3-5-13/h1-10H.
What are the key properties of 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 350.73 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 53248948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).