1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole

C21H15BrF5N5O — CID 90462846

IUPAC1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1cc(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C21H15BrF5N5O/c1-12-8-19(20(2,23)24)29-32(12)17-7-6-14(22)10-18(17)31-11-16(28-30-31)13-4-3-5-15(9-13)33-21(25,26)27/h3-11H,1-2H3
InChIKeyGRBOJXMGOFXEBP-UHFFFAOYSA-N
MW528.28 g/mol
LogP6.20
Rot. Bonds5

About 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole

1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole (PubChem CID 90462846) 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]-4-[3-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole
PubChem CID90462846
Molecular FormulaC21H15BrF5N5O
Molecular Weight528.28 g/mol
Exact Mass527.04
IUPAC Name1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole
SMILESCc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1cc(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C21H15BrF5N5O/c1-12-8-19(20(2,23)24)29-32(12)17-7-6-14(22)10-18(17)31-11-16(28-30-31)13-4-3-5-15(9-13)33-21(25,26)27/h3-11H,1-2H3
InChIKeyGRBOJXMGOFXEBP-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole (CID 90462846) is 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole is Cc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1-n1cc(-c2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of 1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(trifluoromethoxy)phenyl]triazole?
The InChIKey is GRBOJXMGOFXEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5N5O/c1-12-8-19(20(2,23)24)29-32(12)17-7-6-14(22)10-18(17)31-11-16(28-30-31)13-4-3-5-15(9-13)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]-4-[3-(trifluoromethoxy)phenyl]triazole?
1-[5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-(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]-4-[3-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 90462846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).