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

C25H25FN4O2 — CID 59504630

IUPAC3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C25H25FN4O2/c1-17-3-5-19(6-4-17)16-30-18(2)15-22(28-30)24-27-23(29-32-24)20-7-9-21(10-8-20)25(26)11-13-31-14-12-25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyLGSGCGKXBZYAEY-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.24
Rot. Bonds5

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

3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 59504630) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID59504630
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)cc1
InChIInChI=1S/C25H25FN4O2/c1-17-3-5-19(6-4-17)16-30-18(2)15-22(28-30)24-27-23(29-32-24)20-7-9-21(10-8-20)25(26)11-13-31-14-12-25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyLGSGCGKXBZYAEY-UHFFFAOYSA-N
XLogP5.24
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
5-[6-[4-[5-(2,5-Dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine
CID 56943734
2-(4-ethylphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372686

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (CID 59504630) is 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is Cc1ccc(Cn2nc(-c3nc(-c4ccc(C5(F)CCOCC5)cc4)no3)cc2C)cc1.
What is the InChIKey of 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is LGSGCGKXBZYAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-17-3-5-19(6-4-17)16-30-18(2)15-22(28-30)24-27-23(29-32-24)20-7-9-21(10-8-20)25(26)11-13-31-14-12-25/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 432.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59504630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).