1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene

C40H30Br2F6N10O2 — CID 158218918

IUPAC1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)cc1.Cc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1.Cc1cc(C)n(-c2ccc(Br)cc2N=[N+]=[N-])n1
InChIInChI=1S/C20H15BrF3N5O.C11H10BrN5.C9H5F3O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24;1-7-5-8(2)17(15-7)11-4-3-9(12)6-10(11)14-16-13;1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3-11H,1-2H3;3-6H,1-2H3;1,3-6H
InChIKeyGCZUTIUBYMXPGM-UHFFFAOYSA-N
MW956.54 g/mol
LogP12.16
Rot. Bonds7

About 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene

1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene (PubChem CID 158218918) has the molecular formula C40H30Br2F6N10O2 and a molecular weight of 956.54 g/mol. Its IUPAC name is 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene
PubChem CID158218918
Molecular FormulaC40H30Br2F6N10O2
Molecular Weight956.54 g/mol
Exact Mass954.08
IUPAC Name1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)cc1.Cc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1.Cc1cc(C)n(-c2ccc(Br)cc2N=[N+]=[N-])n1
InChIInChI=1S/C20H15BrF3N5O.C11H10BrN5.C9H5F3O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24;1-7-5-8(2)17(15-7)11-4-3-9(12)6-10(11)14-16-13;1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3-11H,1-2H3;3-6H,1-2H3;1,3-6H
InChIKeyGCZUTIUBYMXPGM-UHFFFAOYSA-N
XLogP12.16
TPSA133.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.54
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene (CID 158218918) is 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene is C#Cc1ccc(OC(F)(F)F)cc1.Cc1cc(C)n(-c2ccc(Br)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n1.Cc1cc(C)n(-c2ccc(Br)cc2N=[N+]=[N-])n1.
What is the InChIKey of 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene?
The InChIKey is GCZUTIUBYMXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O.C11H10BrN5.C9H5F3O/c1-12-9-13(2)28(26-12)17-8-5-15(21)10-18(17)29-19(11-25-27-29)14-3-6-16(7-4-14)30-20(22,23)24;1-7-5-8(2)17(15-7)11-4-3-9(12)6-10(11)14-16-13;1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3-11H,1-2H3;3-6H,1-2H3;1,3-6H.
What are the key properties of 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene?
1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene has a molecular weight of 956.54 g/mol, XLogP of 12.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azido-4-bromophenyl)-3,5-dimethylpyrazole;1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole;1-ethynyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158218918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).