4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole

C11H8BrF3N2O — CID 54910619

IUPAC4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole
SMILESFC(F)(F)Oc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-9-5-16-17(7-9)6-8-1-3-10(4-2-8)18-11(13,14)15/h1-5,7H,6H2
InChIKeyPPCFABWZCSLKOZ-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.59
Rot. Bonds3

About 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole

4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole (PubChem CID 54910619) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole
PubChem CID54910619
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole
SMILESFC(F)(F)Oc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-9-5-16-17(7-9)6-8-1-3-10(4-2-8)18-11(13,14)15/h1-5,7H,6H2
InChIKeyPPCFABWZCSLKOZ-UHFFFAOYSA-N
XLogP3.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10155727, Example 19
CID 118864400
4-[(Z)-2-(4-Methoxyphenyl)-2-nitro-1-ethenyl]-1-methyl-1H-pyrazole
CID 145916478
1-(4-Methoxy-benzyl)-3-methyl-1h-pyrazole
CID 21628284
1-((4-(trifluoromethoxy)phenyl)methyl)-1H-pyrazol-5-amine
CID 16783565
1-((4-methoxyphenyl)methyl)-1H-pyrazol-4-amine
CID 28373987
4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
CID 57421936
4-bromo-1-((4-methoxyphenyl)methyl)-1H-pyrazole
CID 61028949
1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(4-methoxybenzyl)methanamine
CID 19618923
1-(2,2-difluoroethyl)-N-(4-methoxybenzyl)-1H-pyrazol-4-amine
CID 25247605
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 53523594
1-[1-[(3-Fluoro-4-methoxyphenyl)methyl]azetidin-3-yl]pyrazole
CID 53607169
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 71919283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole?
The IUPAC name of 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole (CID 54910619) is 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole is FC(F)(F)Oc1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole?
The InChIKey is PPCFABWZCSLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-9-5-16-17(7-9)6-8-1-3-10(4-2-8)18-11(13,14)15/h1-5,7H,6H2.
What are the key properties of 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole?
4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole has a molecular weight of 321.10 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole is sourced from PubChem (CID 54910619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).