3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H17BrN4O2 — CID 3158076

IUPAC3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)n1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1
InChIInChI=1S/C16H17BrN4O2/c1-10(2)21-9-13(8-18-21)19-16(22)15-7-14(20-23-15)11-4-3-5-12(17)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,19,22)
InChIKeyGENSIMZYMCBNMW-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.36
Rot. Bonds4

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

3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3158076) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3158076
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)n1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1
InChIInChI=1S/C16H17BrN4O2/c1-10(2)21-9-13(8-18-21)19-16(22)15-7-14(20-23-15)11-4-3-5-12(17)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,19,22)
InChIKeyGENSIMZYMCBNMW-UHFFFAOYSA-N
XLogP3.36
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.36
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-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3158076) is 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)n1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1.
What is the InChIKey of 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is GENSIMZYMCBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-10(2)21-9-13(8-18-21)19-16(22)15-7-14(20-23-15)11-4-3-5-12(17)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,19,22).
What are the key properties of 3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 377.24 g/mol, XLogP of 3.36, 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-(1-propan-2-ylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).