4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole

C6H6ClF3N2 — CID 68600457

IUPAC4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeyURMGRONUSBJXQG-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.18
Rot. Bonds1

About 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 68600457) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID68600457
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeyURMGRONUSBJXQG-UHFFFAOYSA-N
XLogP2.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.18
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-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 68600457) is 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1cc(CCl)c(C(F)(F)F)n1.
What is the InChIKey of 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is URMGRONUSBJXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 198.58 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68600457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).