1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole

C13H12BrF3N2O — CID 162378136

IUPAC1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole
SMILESCOCc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1
InChIInChI=1S/C13H12BrF3N2O/c1-20-8-11-6-12(13(15,16)17)18-19(11)10-4-2-9(7-14)3-5-10/h2-6H,7-8H2,1H3
InChIKeyXJCLINFIAIJKAP-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.93
Rot. Bonds4

About 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole

1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 162378136) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole
PubChem CID162378136
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole
SMILESCOCc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1
InChIInChI=1S/C13H12BrF3N2O/c1-20-8-11-6-12(13(15,16)17)18-19(11)10-4-2-9(7-14)3-5-10/h2-6H,7-8H2,1H3
InChIKeyXJCLINFIAIJKAP-UHFFFAOYSA-N
XLogP3.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 162378113
1-[4-(bromomethyl)phenyl]-5-ethoxy-3-(trifluoromethyl)pyrazole
CID 164881010
5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
CID 59240413
1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole
CID 168841722
[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300
1-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole
CID 177142069
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
1-(4-fluorophenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362057
[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 87723682
1-(4-hydroxyphenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362040
1-(4-isocyanophenyl)-5-methoxy-3-(trifluoromethyl)pyrazole
CID 140787712

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole (CID 162378136) is 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole is COCc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is XJCLINFIAIJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-20-8-11-6-12(13(15,16)17)18-19(11)10-4-2-9(7-14)3-5-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole?
1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 349.15 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162378136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).