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

C20H17BrN4O2 — CID 2962229

IUPAC3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17BrN4O2/c1-13-10-19(25(23-13)16-8-3-2-4-9-16)22-20(26)18-12-17(24-27-18)14-6-5-7-15(21)11-14/h2-11,18H,12H2,1H3,(H,22,26)
InChIKeyXWBHJHRCAFWTRG-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.07
Rot. Bonds4

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

3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962229) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962229
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17BrN4O2/c1-13-10-19(25(23-13)16-8-3-2-4-9-16)22-20(26)18-12-17(24-27-18)14-6-5-7-15(21)11-14/h2-11,18H,12H2,1H3,(H,22,26)
InChIKeyXWBHJHRCAFWTRG-UHFFFAOYSA-N
XLogP4.07
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962229) is 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)n(-c2ccccc2)n1.
What is the InChIKey of 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XWBHJHRCAFWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-13-10-19(25(23-13)16-8-3-2-4-9-16)22-20(26)18-12-17(24-27-18)14-6-5-7-15(21)11-14/h2-11,18H,12H2,1H3,(H,22,26).
What are the key properties of 3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 4.07, 4 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-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).