1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole

C26H21BrF3N3 — CID 86687391

IUPAC1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole
SMILESFC(F)(F)c1ccc(Br)c(-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C26H21BrF3N3/c27-23-12-11-20(26(28,29)30)15-22(23)24-13-14-31-33(24)21-16-32(17-21)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,21,25H,16-17H2
InChIKeyBOOUUILRCSLVSO-UHFFFAOYSA-N
MW512.37 g/mol
LogP6.98
Rot. Bonds5

About 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole

1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole (PubChem CID 86687391) has the molecular formula C26H21BrF3N3 and a molecular weight of 512.37 g/mol. Its IUPAC name is 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole
PubChem CID86687391
Molecular FormulaC26H21BrF3N3
Molecular Weight512.37 g/mol
Exact Mass511.09
IUPAC Name1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole
SMILESFC(F)(F)c1ccc(Br)c(-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C26H21BrF3N3/c27-23-12-11-20(26(28,29)30)15-22(23)24-13-14-31-33(24)21-16-32(17-21)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,21,25H,16-17H2
InChIKeyBOOUUILRCSLVSO-UHFFFAOYSA-N
XLogP6.98
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.37
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole (CID 86687391) is 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole is FC(F)(F)c1ccc(Br)c(-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is BOOUUILRCSLVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF3N3/c27-23-12-11-20(26(28,29)30)15-22(23)24-13-14-31-33(24)21-16-32(17-21)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,21,25H,16-17H2.
What are the key properties of 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole?
1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 512.37 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydrylazetidin-3-yl)-5-[2-bromo-5-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 86687391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).