5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C20H16BrN5O3 — CID 19328276

IUPAC5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c2)c(C)c1Br
InChIInChI=1S/C20H16BrN5O3/c1-12-18(21)13(2)25(23-12)11-14-4-3-5-16(10-14)20-22-19(24-29-20)15-6-8-17(9-7-15)26(27)28/h3-10H,11H2,1-2H3
InChIKeyIOIAKSIQFUBEQU-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.94
Rot. Bonds5

About 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19328276) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19328276
Molecular FormulaC20H16BrN5O3
Molecular Weight454.28 g/mol
Exact Mass453.04
IUPAC Name5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c2)c(C)c1Br
InChIInChI=1S/C20H16BrN5O3/c1-12-18(21)13(2)25(23-12)11-14-4-3-5-16(10-14)20-22-19(24-29-20)15-6-8-17(9-7-15)26(27)28/h3-10H,11H2,1-2H3
InChIKeyIOIAKSIQFUBEQU-UHFFFAOYSA-N
XLogP4.94
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 81166036
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19328276) is 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1nn(Cc2cccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)c2)c(C)c1Br.
What is the InChIKey of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is IOIAKSIQFUBEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c1-12-18(21)13(2)25(23-12)11-14-4-3-5-16(10-14)20-22-19(24-29-20)15-6-8-17(9-7-15)26(27)28/h3-10H,11H2,1-2H3.
What are the key properties of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 454.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19328276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).