3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H17BrN4O2 — CID 19495593

IUPAC3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H17BrN4O2/c21-16-6-2-5-15(11-16)18-12-19(27-24-18)20(26)23-17-7-1-4-14(10-17)13-25-9-3-8-22-25/h1-11,19H,12-13H2,(H,23,26)
InChIKeyZBQXIPUWUKZHCK-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.83
Rot. Bonds5

About 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495593) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495593
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C20H17BrN4O2/c21-16-6-2-5-15(11-16)18-12-19(27-24-18)20(26)23-17-7-1-4-14(10-17)13-25-9-3-8-22-25/h1-11,19H,12-13H2,(H,23,26)
InChIKeyZBQXIPUWUKZHCK-UHFFFAOYSA-N
XLogP3.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.83
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-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495593) is 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZBQXIPUWUKZHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-16-6-2-5-15(11-16)18-12-19(27-24-18)20(26)23-17-7-1-4-14(10-17)13-25-9-3-8-22-25/h1-11,19H,12-13H2,(H,23,26).
What are the key properties of 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).