1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole

C21H15BrF5N5O — CID 90462845

IUPAC1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1nncc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H15BrF5N5O/c1-12-9-19(20(2,23)24)29-31(12)15-8-7-13(22)10-16(15)32-17(11-28-30-32)14-5-3-4-6-18(14)33-21(25,26)27/h3-11H,1-2H3
InChIKeyVGSYXUYFNXCRRT-UHFFFAOYSA-N
MW528.28 g/mol
LogP6.20
Rot. Bonds5

About 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole

1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole (PubChem CID 90462845) has the molecular formula C21H15BrF5N5O and a molecular weight of 528.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole
PubChem CID90462845
Molecular FormulaC21H15BrF5N5O
Molecular Weight528.28 g/mol
Exact Mass527.04
IUPAC Name1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1nncc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H15BrF5N5O/c1-12-9-19(20(2,23)24)29-31(12)15-8-7-13(22)10-16(15)32-17(11-28-30-32)14-5-3-4-6-18(14)33-21(25,26)27/h3-11H,1-2H3
InChIKeyVGSYXUYFNXCRRT-UHFFFAOYSA-N
XLogP6.20
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-methoxyphenyl)triazole
CID 132211967
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-(3-methoxyphenyl)triazole
CID 132224408
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-(4-methoxyphenyl)triazole
CID 132224485
1-[5-Bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole
CID 90462846
1-[5-Bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 117613780
1-[5-Bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 117613985
1-[5-[4-Bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol
CID 122585995
1-[5-Bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122599606
6-Bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole
CID 122602488
(Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine
CID 144720990
1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 156768956
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole (CID 90462845) is 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole is Cc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1nncc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole?
The InChIKey is VGSYXUYFNXCRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5N5O/c1-12-9-19(20(2,23)24)29-31(12)15-8-7-13(22)10-16(15)32-17(11-28-30-32)14-5-3-4-6-18(14)33-21(25,26)27/h3-11H,1-2H3.
What are the key properties of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole?
1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole has a molecular weight of 528.28 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 90462845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).