4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole

C12H9BrF4N2 — CID 66439477

IUPAC4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(F)ccc1-n1ncc(CBr)c1C(F)(F)F
InChIInChI=1S/C12H9BrF4N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3
InChIKeyRDTVRHFRYMWDRU-UHFFFAOYSA-N
MW337.11 g/mol
LogP4.23
Rot. Bonds2

About 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole

4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 66439477) has the molecular formula C12H9BrF4N2 and a molecular weight of 337.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID66439477
Molecular FormulaC12H9BrF4N2
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(F)ccc1-n1ncc(CBr)c1C(F)(F)F
InChIInChI=1S/C12H9BrF4N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3
InChIKeyRDTVRHFRYMWDRU-UHFFFAOYSA-N
XLogP4.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 54.23
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-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole (CID 66439477) is 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole is Cc1cc(F)ccc1-n1ncc(CBr)c1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is RDTVRHFRYMWDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2/c1-7-4-9(14)2-3-10(7)19-11(12(15,16)17)8(5-13)6-18-19/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole?
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 337.11 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66439477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).