3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole

C13H10BrClF4N2 — CID 22906428

IUPAC3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(-c2cc(CBr)c(Cl)cc2F)nn(C)c1C(F)(F)F
InChIInChI=1S/C13H10BrClF4N2/c1-6-11(20-21(2)12(6)13(17,18)19)8-3-7(5-14)9(15)4-10(8)16/h3-4H,5H2,1-2H3
InChIKeyXQNCVNXVIFYARG-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.10
Rot. Bonds2

About 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole

3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole (PubChem CID 22906428) has the molecular formula C13H10BrClF4N2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole
PubChem CID22906428
Molecular FormulaC13H10BrClF4N2
Molecular Weight385.59 g/mol
Exact Mass383.97
IUPAC Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(-c2cc(CBr)c(Cl)cc2F)nn(C)c1C(F)(F)F
InChIInChI=1S/C13H10BrClF4N2/c1-6-11(20-21(2)12(6)13(17,18)19)8-3-7(5-14)9(15)4-10(8)16/h3-4H,5H2,1-2H3
InChIKeyXQNCVNXVIFYARG-UHFFFAOYSA-N
XLogP5.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.10
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 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole (CID 22906428) is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole is Cc1c(-c2cc(CBr)c(Cl)cc2F)nn(C)c1C(F)(F)F.
What is the InChIKey of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is XQNCVNXVIFYARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF4N2/c1-6-11(20-21(2)12(6)13(17,18)19)8-3-7(5-14)9(15)4-10(8)16/h3-4H,5H2,1-2H3.
What are the key properties of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole has a molecular weight of 385.59 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1,4-dimethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22906428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).