1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol

C23H19BrF5N5O2 — CID 122585995

IUPAC1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19BrF5N5O2/c1-21(2,35)22(25,26)20-11-17(33(3)31-20)16-9-6-14(24)10-18(16)34-19(12-30-32-34)13-4-7-15(8-5-13)36-23(27,28)29/h4-12,35H,1-3H3
InChIKeyKKKCANXTSKPJRK-UHFFFAOYSA-N
MW572.33 g/mol
LogP5.86
Rot. Bonds6

About 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol

1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 122585995) has the molecular formula C23H19BrF5N5O2 and a molecular weight of 572.33 g/mol. Its IUPAC name is 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID122585995
Molecular FormulaC23H19BrF5N5O2
Molecular Weight572.33 g/mol
Exact Mass571.06
IUPAC Name1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19BrF5N5O2/c1-21(2,35)22(25,26)20-11-17(33(3)31-20)16-9-6-14(24)10-18(16)34-19(12-30-32-34)13-4-7-15(8-5-13)36-23(27,28)29/h4-12,35H,1-3H3
InChIKeyKKKCANXTSKPJRK-UHFFFAOYSA-N
XLogP5.86
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol is Cn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is KKKCANXTSKPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF5N5O2/c1-21(2,35)22(25,26)20-11-17(33(3)31-20)16-9-6-14(24)10-18(16)34-19(12-30-32-34)13-4-7-15(8-5-13)36-23(27,28)29/h4-12,35H,1-3H3.
What are the key properties of 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol?
1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 572.33 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 122585995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).