3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

C23H21FN4O2 — CID 59504715

IUPAC3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)COC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C23H21FN4O2/c1-15-3-5-17(6-4-15)12-28-16(2)11-20(26-28)22-25-21(27-30-22)18-7-9-19(10-8-18)23(24)13-29-14-23/h3-11H,12-14H2,1-2H3
InChIKeyVETRDURYHZHXOX-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.46
Rot. Bonds5

About 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 59504715) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID59504715
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)COC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C23H21FN4O2/c1-15-3-5-17(6-4-15)12-28-16(2)11-20(26-28)22-25-21(27-30-22)18-7-9-19(10-8-18)23(24)13-29-14-23/h3-11H,12-14H2,1-2H3
InChIKeyVETRDURYHZHXOX-UHFFFAOYSA-N
XLogP4.46
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromo-1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742607
1,2,4-Oxadiazole-3-methanamine, 5-[1-(phenylmethyl)-1H-indazol-3-yl]-
CID 22239024
3-ethyl-5-[5-(1-ethyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1H-pyridin-2-one
CID 136147416
1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
1,2,4-Oxadiazole-3-methanamine, 5-[2-(phenylmethyl)-2H-indazol-3-yl]-
CID 42637004
(5-(1-(3-Methylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637062
(5-(1-(3,5-Dimethylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637065
(5-(1-Phenethyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637282
(5-(2-Phenethyl-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637355
(S)-2-amino-N-(3-(5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574240
5-[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742608

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (CID 59504715) is 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is Cc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)COC5)cc4)no3)cc2C)cc1.
What is the InChIKey of 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is VETRDURYHZHXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-15-3-5-17(6-4-15)12-28-16(2)11-20(26-28)22-25-21(27-30-22)18-7-9-19(10-8-18)23(24)13-29-14-23/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 404.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59504715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).