3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H19BrN4O2 — CID 19495600

IUPAC3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(C)cc1C(C)NC(=O)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C17H19BrN4O2/c1-10(14-9-22(3)20-11(14)2)19-17(23)16-8-15(21-24-16)12-5-4-6-13(18)7-12/h4-7,9-10,16H,8H2,1-3H3,(H,19,23)
InChIKeyXXCVYWOCUAEJOZ-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.86
Rot. Bonds4

About 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495600) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495600
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(C)cc1C(C)NC(=O)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C17H19BrN4O2/c1-10(14-9-22(3)20-11(14)2)19-17(23)16-8-15(21-24-16)12-5-4-6-13(18)7-12/h4-7,9-10,16H,8H2,1-3H3,(H,19,23)
InChIKeyXXCVYWOCUAEJOZ-UHFFFAOYSA-N
XLogP2.86
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495601
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19466971
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491499
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
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)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093659
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495600) is 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(C)cc1C(C)NC(=O)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XXCVYWOCUAEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-10(14-9-22(3)20-11(14)2)19-17(23)16-8-15(21-24-16)12-5-4-6-13(18)7-12/h4-7,9-10,16H,8H2,1-3H3,(H,19,23).
What are the key properties of 3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 391.27 g/mol, XLogP of 2.86, 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-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).