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

C13H8F3IN4O — CID 139532637

IUPAC3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cn3cc(I)cn3)cc2)no1
InChIInChI=1S/C13H8F3IN4O/c14-13(15,16)12-19-11(20-22-12)9-3-1-8(2-4-9)6-21-7-10(17)5-18-21/h1-5,7H,6H2
InChIKeyDRUBWQXPDXOMMO-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.60
Rot. Bonds3

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

3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532637) has the molecular formula C13H8F3IN4O and a molecular weight of 420.13 g/mol. Its IUPAC name is 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532637
Molecular FormulaC13H8F3IN4O
Molecular Weight420.13 g/mol
Exact Mass419.97
IUPAC Name3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cn3cc(I)cn3)cc2)no1
InChIInChI=1S/C13H8F3IN4O/c14-13(15,16)12-19-11(20-22-12)9-3-1-8(2-4-9)6-21-7-10(17)5-18-21/h1-5,7H,6H2
InChIKeyDRUBWQXPDXOMMO-UHFFFAOYSA-N
XLogP3.60
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
(E)-N-methoxy-2-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]ethanimine
CID 155179224
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
CID 157434287
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532599
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
CID 159877141
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
CID 139532702
3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 137371851
3-[4-[[4-(4-chlorophenyl)-2-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532606

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532637) is 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(Cn3cc(I)cn3)cc2)no1.
What is the InChIKey of 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is DRUBWQXPDXOMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3IN4O/c14-13(15,16)12-19-11(20-22-12)9-3-1-8(2-4-9)6-21-7-10(17)5-18-21/h1-5,7H,6H2.
What are the key properties of 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 420.13 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).