5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole

C26H23F3IN5O — CID 162589777

IUPAC5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(C(F)(F)F)CC4)cc3)no2)nn1Cc1cccc(N2CC(I)C2)c1
InChIInChI=1S/C26H23F3IN5O/c1-16-11-22(32-35(16)13-17-3-2-4-21(12-17)34-14-20(30)15-34)24-31-23(33-36-24)18-5-7-19(8-6-18)25(9-10-25)26(27,28)29/h2-8,11-12,20H,9-10,13-15H2,1H3
InChIKeyRGPADGRPGCIIEZ-UHFFFAOYSA-N
MW605.40 g/mol
LogP6.17
Rot. Bonds6

About 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole

5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole (PubChem CID 162589777) has the molecular formula C26H23F3IN5O and a molecular weight of 605.40 g/mol. Its IUPAC name is 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole
PubChem CID162589777
Molecular FormulaC26H23F3IN5O
Molecular Weight605.40 g/mol
Exact Mass605.09
IUPAC Name5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(C(F)(F)F)CC4)cc3)no2)nn1Cc1cccc(N2CC(I)C2)c1
InChIInChI=1S/C26H23F3IN5O/c1-16-11-22(32-35(16)13-17-3-2-4-21(12-17)34-14-20(30)15-34)24-31-23(33-36-24)18-5-7-19(8-6-18)25(9-10-25)26(27,28)29/h2-8,11-12,20H,9-10,13-15H2,1H3
InChIKeyRGPADGRPGCIIEZ-UHFFFAOYSA-N
XLogP6.17
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.40
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole (CID 162589777) is 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C4(C(F)(F)F)CC4)cc3)no2)nn1Cc1cccc(N2CC(I)C2)c1.
What is the InChIKey of 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is RGPADGRPGCIIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3IN5O/c1-16-11-22(32-35(16)13-17-3-2-4-21(12-17)34-14-20(30)15-34)24-31-23(33-36-24)18-5-7-19(8-6-18)25(9-10-25)26(27,28)29/h2-8,11-12,20H,9-10,13-15H2,1H3.
What are the key properties of 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole?
5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 605.40 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(3-iodoazetidin-1-yl)phenyl]methyl]-5-methylpyrazol-3-yl]-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 162589777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).