1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H8ClF3N2O — CID 43328195

IUPAC1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C12H8ClF3N2O/c13-11-9(7-19)10(12(14,15)16)17-18(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyJPCJGBQUHRGPSB-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.42
Rot. Bonds3

About 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 43328195) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID43328195
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C12H8ClF3N2O/c13-11-9(7-19)10(12(14,15)16)17-18(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyJPCJGBQUHRGPSB-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.42
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 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 43328195) is 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is JPCJGBQUHRGPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-11-9(7-19)10(12(14,15)16)17-18(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 288.66 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43328195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).