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

C6H4ClF3N2O — CID 22562096

IUPAC5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C(F)(F)F)c(Cl)c1C=O
InChIInChI=1S/C6H4ClF3N2O/c1-3-4(2-13)5(7)12(11-3)6(8,9)10/h2H,1H3
InChIKeyUMLFFRJEQRAUMJ-UHFFFAOYSA-N
MW212.56 g/mol
LogP2.13
Rot. Bonds1

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

5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 22562096) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID22562096
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C(F)(F)F)c(Cl)c1C=O
InChIInChI=1S/C6H4ClF3N2O/c1-3-4(2-13)5(7)12(11-3)6(8,9)10/h2H,1H3
InChIKeyUMLFFRJEQRAUMJ-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 52.13
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-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 22562096) is 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde is Cc1nn(C(F)(F)F)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is UMLFFRJEQRAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c1-3-4(2-13)5(7)12(11-3)6(8,9)10/h2H,1H3.
What are the key properties of 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 212.56 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 22562096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).