5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C10H5BrF8N4 — CID 118652282

IUPAC5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(Br)c1
InChIInChI=1S/C10H5BrF8N4/c1-22-7(23-2-4(11)20-3-23)5(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2-3H,1H3
InChIKeyYQOUTJXIUAWLMA-UHFFFAOYSA-N
MW413.07 g/mol
LogP4.04
Rot. Bonds2

About 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 118652282) has the molecular formula C10H5BrF8N4 and a molecular weight of 413.07 g/mol. Its IUPAC name is 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID118652282
Molecular FormulaC10H5BrF8N4
Molecular Weight413.07 g/mol
Exact Mass411.96
IUPAC Name5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(Br)c1
InChIInChI=1S/C10H5BrF8N4/c1-22-7(23-2-4(11)20-3-23)5(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2-3H,1H3
InChIKeyYQOUTJXIUAWLMA-UHFFFAOYSA-N
XLogP4.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Bromopyrazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 90333952
5-(4-iodo-1H-imidazol-1-yl)-1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole
CID 90391544
5-(4-Ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 123940528
1-(1-Methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331601
1-(1-Methylimidazol-2-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331614
1-(3-Methylimidazol-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331661
1-(1-Methylimidazol-4-yl)-3-(trifluoromethyl)-5-undecan-5-ylpyrazole
CID 134331685
1-(1-Methylimidazol-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331686
5-Methyl-1-(3-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654907
5-Methyl-1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654988
1-[1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]triazole
CID 141333388
Ethane;1-methyl-5-(4-methylimidazol-1-yl)-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 144695595

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 118652282) is 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(Br)c1.
What is the InChIKey of 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is YQOUTJXIUAWLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF8N4/c1-22-7(23-2-4(11)20-3-23)5(9(14,15)16)6(21-22)8(12,13)10(17,18)19/h2-3H,1H3.
What are the key properties of 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 413.07 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).