5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole

C27H26BrF3N6O2 — CID 19789850

IUPAC5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C27H26BrF3N6O2/c1-3-4-9-21-19(22(14-38-2)37(34-21)15-27(29,30)31)12-16-10-11-23-20(13-16)24(28)25(39-23)17-7-5-6-8-18(17)26-32-35-36-33-26/h5-8,10-11,13H,3-4,9,12,14-15H2,1-2H3,(H,32,33,35,36)
InChIKeyMMADACFNTVWVGA-UHFFFAOYSA-N
MW603.44 g/mol
LogP6.88
Rot. Bonds10

About 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole

5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 19789850) has the molecular formula C27H26BrF3N6O2 and a molecular weight of 603.44 g/mol. Its IUPAC name is 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID19789850
Molecular FormulaC27H26BrF3N6O2
Molecular Weight603.44 g/mol
Exact Mass602.13
IUPAC Name5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C27H26BrF3N6O2/c1-3-4-9-21-19(22(14-38-2)37(34-21)15-27(29,30)31)12-16-10-11-23-20(13-16)24(28)25(39-23)17-7-5-6-8-18(17)26-32-35-36-33-26/h5-8,10-11,13H,3-4,9,12,14-15H2,1-2H3,(H,32,33,35,36)
InChIKeyMMADACFNTVWVGA-UHFFFAOYSA-N
XLogP6.88
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.44
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
CID 67822751
5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole
CID 67859548
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10455208
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022818
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
CID 57226472
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893140

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 19789850) is 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole is CCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is MMADACFNTVWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF3N6O2/c1-3-4-9-21-19(22(14-38-2)37(34-21)15-27(29,30)31)12-16-10-11-23-20(13-16)24(28)25(39-23)17-7-5-6-8-18(17)26-32-35-36-33-26/h5-8,10-11,13H,3-4,9,12,14-15H2,1-2H3,(H,32,33,35,36).
What are the key properties of 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 603.44 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19789850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).