3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

C12H18BrN3O2 — CID 4769764

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nn(CCC(=O)N2CCOCC2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-9-12(13)10(2)16(14-9)4-3-11(17)15-5-7-18-8-6-15/h3-8H2,1-2H3
InChIKeyKAOXEJWWJDQEES-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.51
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 4769764) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID4769764
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nn(CCC(=O)N2CCOCC2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-9-12(13)10(2)16(14-9)4-3-11(17)15-5-7-18-8-6-15/h3-8H2,1-2H3
InChIKeyKAOXEJWWJDQEES-UHFFFAOYSA-N
XLogP1.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 62129908
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 15943592
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19525666
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propan-1-one
CID 46345151

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (CID 4769764) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is Cc1nn(CCC(=O)N2CCOCC2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is KAOXEJWWJDQEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-9-12(13)10(2)16(14-9)4-3-11(17)15-5-7-18-8-6-15/h3-8H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 316.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 4769764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).