5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole

C7H8ClF3N2 — CID 123496190

IUPAC5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole
SMILESCc1nn(C)c(CCl)c1C(F)(F)F
InChIInChI=1S/C7H8ClF3N2/c1-4-6(7(9,10)11)5(3-8)13(2)12-4/h3H2,1-2H3
InChIKeyBKUOYMARNRDPBZ-UHFFFAOYSA-N
MW212.60 g/mol
LogP2.49
Rot. Bonds1

About 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole

5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole (PubChem CID 123496190) has the molecular formula C7H8ClF3N2 and a molecular weight of 212.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole
PubChem CID123496190
Molecular FormulaC7H8ClF3N2
Molecular Weight212.60 g/mol
Exact Mass212.03
IUPAC Name5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole
SMILESCc1nn(C)c(CCl)c1C(F)(F)F
InChIInChI=1S/C7H8ClF3N2/c1-4-6(7(9,10)11)5(3-8)13(2)12-4/h3H2,1-2H3
InChIKeyBKUOYMARNRDPBZ-UHFFFAOYSA-N
XLogP2.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 52.49
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 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole (CID 123496190) is 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole is Cc1nn(C)c(CCl)c1C(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The InChIKey is BKUOYMARNRDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2/c1-4-6(7(9,10)11)5(3-8)13(2)12-4/h3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole has a molecular weight of 212.60 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123496190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).