3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

C16H17BrN4O2 — CID 136551885

IUPAC3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)n1cc(Cn2c(-c3cccc(Br)c3)noc2=O)cn1
InChIInChI=1S/C16H17BrN4O2/c1-16(2,3)21-10-11(8-18-21)9-20-14(19-23-15(20)22)12-5-4-6-13(17)7-12/h4-8,10H,9H2,1-3H3
InChIKeyNIYUBDPDNIYXAT-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.27
Rot. Bonds3

About 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 136551885) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID136551885
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)n1cc(Cn2c(-c3cccc(Br)c3)noc2=O)cn1
InChIInChI=1S/C16H17BrN4O2/c1-16(2,3)21-10-11(8-18-21)9-20-14(19-23-15(20)22)12-5-4-6-13(17)7-12/h4-8,10H,9H2,1-3H3
InChIKeyNIYUBDPDNIYXAT-UHFFFAOYSA-N
XLogP3.27
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one
CID 51130952
3-(3-bromophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-5-one
CID 97211530
3-(3-bromophenyl)-4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,2,4-oxadiazol-5-one
CID 154838725
3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 175237252
3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
CID 115039447
3-[(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)methyl]-N-phenylbenzamide
CID 71881498
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51102971
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
CID 43774429
2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
CID 104722746
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
4-(2-fluoroethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 71871872

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (CID 136551885) is 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is CC(C)(C)n1cc(Cn2c(-c3cccc(Br)c3)noc2=O)cn1.
What is the InChIKey of 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is NIYUBDPDNIYXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-16(2,3)21-10-11(8-18-21)9-20-14(19-23-15(20)22)12-5-4-6-13(17)7-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 377.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[(1-tert-butylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136551885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).