3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

C15H24BrN3O — CID 39891722

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1Br
InChIInChI=1S/C15H24BrN3O/c1-10-7-11(2)9-18(8-10)14(20)5-6-19-13(4)15(16)12(3)17-19/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyAVUMCNKVZPIQAO-QWRGUYRKSA-N
MW342.28 g/mol
LogP3.16
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 39891722) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID39891722
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1Br
InChIInChI=1S/C15H24BrN3O/c1-10-7-11(2)9-18(8-10)14(20)5-6-19-13(4)15(16)12(3)17-19/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyAVUMCNKVZPIQAO-QWRGUYRKSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 39891722) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is AVUMCNKVZPIQAO-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-10-7-11(2)9-18(8-10)14(20)5-6-19-13(4)15(16)12(3)17-19/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 342.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 39891722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).