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

C16H17BrN4O2 — CID 2962251

IUPAC3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCn1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1
InChIInChI=1S/C16H17BrN4O2/c1-2-6-21-10-13(9-18-21)19-16(22)15-8-14(20-23-15)11-4-3-5-12(17)7-11/h3-5,7,9-10,15H,2,6,8H2,1H3,(H,19,22)
InChIKeyLEPBIJKMMZXYCE-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.19
Rot. Bonds5

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

3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962251) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962251
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCn1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1
InChIInChI=1S/C16H17BrN4O2/c1-2-6-21-10-13(9-18-21)19-16(22)15-8-14(20-23-15)11-4-3-5-12(17)7-11/h3-5,7,9-10,15H,2,6,8H2,1H3,(H,19,22)
InChIKeyLEPBIJKMMZXYCE-UHFFFAOYSA-N
XLogP3.19
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-(1-isopropyl-1H-pyrazol-4-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 3158076
3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962247
5-methyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 46963921
3-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6623120
3-(3-bromophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2972041
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 16673216
2-(4-bromophenyl)-N-[1-[2-hydroxy-3-[methoxy(methyl)amino]propyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 75398261
(5S)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623070
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 118755129
(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 125163116
N-(4-bromo-2-fluorophenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026307
3-(4-fluorophenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4,5-dihydro-5-isoxazolecarboxamide
CID 19493469

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962251) is 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCCn1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cn1.
What is the InChIKey of 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is LEPBIJKMMZXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-2-6-21-10-13(9-18-21)19-16(22)15-8-14(20-23-15)11-4-3-5-12(17)7-11/h3-5,7,9-10,15H,2,6,8H2,1H3,(H,19,22).
What are the key properties of 3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 377.24 g/mol, XLogP of 3.19, 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-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).