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

C16H17BrN4O2 — CID 19495672

IUPAC3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1ccnn1C)C(=O)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H17BrN4O2/c1-20(10-13-6-7-18-21(13)2)16(22)15-9-14(19-23-15)11-4-3-5-12(17)8-11/h3-8,15H,9-10H2,1-2H3
InChIKeyITXUPSUKKITTQX-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.33
Rot. Bonds4

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

3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495672) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495672
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1ccnn1C)C(=O)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H17BrN4O2/c1-20(10-13-6-7-18-21(13)2)16(22)15-9-14(19-23-15)11-4-3-5-12(17)8-11/h3-8,15H,9-10H2,1-2H3
InChIKeyITXUPSUKKITTQX-UHFFFAOYSA-N
XLogP2.33
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493475
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51089120
(5S)-3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94658216
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491290
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
3-(3-bromophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495600
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
2-[methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19616909
(5R)-3-(3-fluorophenyl)-N-methyl-N-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 98753135
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495672) is 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(Cc1ccnn1C)C(=O)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ITXUPSUKKITTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-20(10-13-6-7-18-21(13)2)16(22)15-9-14(19-23-15)11-4-3-5-12(17)8-11/h3-8,15H,9-10H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 377.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).