3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H12BrN3O3 — CID 2962228

IUPAC3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1
InChIInChI=1S/C14H12BrN3O3/c1-8-5-13(18-20-8)16-14(19)12-7-11(17-21-12)9-3-2-4-10(15)6-9/h2-6,12H,7H2,1H3,(H,16,18,19)
InChIKeyPFLFEOGTUVXNCI-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.88
Rot. Bonds3

About 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962228) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962228
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1
InChIInChI=1S/C14H12BrN3O3/c1-8-5-13(18-20-8)16-14(19)12-7-11(17-21-12)9-3-2-4-10(15)6-9/h2-6,12H,7H2,1H3,(H,16,18,19)
InChIKeyPFLFEOGTUVXNCI-UHFFFAOYSA-N
XLogP2.88
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260064
(5S)-3-(2-hydroxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135935919
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493877
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932
(5R)-3-(3-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302210
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302199
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495600

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962228) is 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1.
What is the InChIKey of 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PFLFEOGTUVXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-5-13(18-20-8)16-14(19)12-7-11(17-21-12)9-3-2-4-10(15)6-9/h2-6,12H,7H2,1H3,(H,16,18,19).
What are the key properties of 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 350.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).