5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C23H18BrN5O3 — CID 89268314

IUPAC5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(Cn4ccc(C=O)n4)cc3Br)no2)cc1C#N
InChIInChI=1S/C23H18BrN5O3/c1-14(2)31-21-6-4-16(10-17(21)11-25)23-26-22(28-32-23)19-5-3-15(9-20(19)24)12-29-8-7-18(13-30)27-29/h3-10,13-14H,12H2,1-2H3
InChIKeyPVRVKDRHUJQJGF-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.88
Rot. Bonds7

About 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 89268314) has the molecular formula C23H18BrN5O3 and a molecular weight of 492.33 g/mol. Its IUPAC name is 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID89268314
Molecular FormulaC23H18BrN5O3
Molecular Weight492.33 g/mol
Exact Mass491.06
IUPAC Name5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(Cn4ccc(C=O)n4)cc3Br)no2)cc1C#N
InChIInChI=1S/C23H18BrN5O3/c1-14(2)31-21-6-4-16(10-17(21)11-25)23-26-22(28-32-23)19-5-3-15(9-20(19)24)12-29-8-7-18(13-30)27-29/h3-10,13-14H,12H2,1-2H3
InChIKeyPVRVKDRHUJQJGF-UHFFFAOYSA-N
XLogP4.88
TPSA106.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 88569991
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
1-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxamide
CID 166929669
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 169192900
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 59556690
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 89268314) is 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3ccc(Cn4ccc(C=O)n4)cc3Br)no2)cc1C#N.
What is the InChIKey of 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is PVRVKDRHUJQJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O3/c1-14(2)31-21-6-4-16(10-17(21)11-25)23-26-22(28-32-23)19-5-3-15(9-20(19)24)12-29-8-7-18(13-30)27-29/h3-10,13-14H,12H2,1-2H3.
What are the key properties of 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 492.33 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-bromo-4-[(3-formylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 89268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).