5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole

C12H9Cl2F3N2 — CID 43333748

IUPAC5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(CCl)c1Cl
InChIInChI=1S/C12H9Cl2F3N2/c1-7-4-2-3-5-9(7)19-11(14)8(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3
InChIKeyVZUHGEIFEMGHCC-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.59
Rot. Bonds2

About 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole

5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 43333748) has the molecular formula C12H9Cl2F3N2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID43333748
Molecular FormulaC12H9Cl2F3N2
Molecular Weight309.12 g/mol
Exact Mass308.01
IUPAC Name5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(CCl)c1Cl
InChIInChI=1S/C12H9Cl2F3N2/c1-7-4-2-3-5-9(7)19-11(14)8(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3
InChIKeyVZUHGEIFEMGHCC-UHFFFAOYSA-N
XLogP4.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.59
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-(2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 43333748) is 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole is Cc1ccccc1-n1nc(C(F)(F)F)c(CCl)c1Cl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is VZUHGEIFEMGHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2/c1-7-4-2-3-5-9(7)19-11(14)8(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole?
5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 309.12 g/mol, XLogP of 4.59, 2 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-(2-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 43333748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).