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

C6H5Cl2F3N2 — CID 43156578

IUPAC5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CCl)c1Cl
InChIInChI=1S/C6H5Cl2F3N2/c1-13-5(8)3(2-7)4(12-13)6(9,10)11/h2H2,1H3
InChIKeyYCZXEKXZNMMTDA-UHFFFAOYSA-N
MW233.02 g/mol
LogP2.83
Rot. Bonds1

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

5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 43156578) has the molecular formula C6H5Cl2F3N2 and a molecular weight of 233.02 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID43156578
Molecular FormulaC6H5Cl2F3N2
Molecular Weight233.02 g/mol
Exact Mass231.98
IUPAC Name5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CCl)c1Cl
InChIInChI=1S/C6H5Cl2F3N2/c1-13-5(8)3(2-7)4(12-13)6(9,10)11/h2H2,1H3
InChIKeyYCZXEKXZNMMTDA-UHFFFAOYSA-N
XLogP2.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 52.83
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-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 43156578) is 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(CCl)c1Cl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YCZXEKXZNMMTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2F3N2/c1-13-5(8)3(2-7)4(12-13)6(9,10)11/h2H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 233.02 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 43156578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).