4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole

C13H12ClF3N2 — CID 66437277

IUPAC4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2ncc(CCl)c2C(F)(F)F)c(C)c1
InChIInChI=1S/C13H12ClF3N2/c1-8-3-4-11(9(2)5-8)19-12(13(15,16)17)10(6-14)7-18-19/h3-5,7H,6H2,1-2H3
InChIKeyLSVSYIFZEXFKGV-UHFFFAOYSA-N
MW288.70 g/mol
LogP4.25
Rot. Bonds2

About 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 66437277) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID66437277
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2ncc(CCl)c2C(F)(F)F)c(C)c1
InChIInChI=1S/C13H12ClF3N2/c1-8-3-4-11(9(2)5-8)19-12(13(15,16)17)10(6-14)7-18-19/h3-5,7H,6H2,1-2H3
InChIKeyLSVSYIFZEXFKGV-UHFFFAOYSA-N
XLogP4.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole (CID 66437277) is 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole is Cc1ccc(-n2ncc(CCl)c2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is LSVSYIFZEXFKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2/c1-8-3-4-11(9(2)5-8)19-12(13(15,16)17)10(6-14)7-18-19/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 288.70 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66437277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).