4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one

C24H28BrN3O2 — CID 69001175

IUPAC4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one
SMILESCC1CC(OCc2ccccc2)CCN1Cc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H28BrN3O2/c1-18-15-21(30-17-19-9-5-3-6-10-19)13-14-27(18)16-22-23(25)24(29)28(26(22)2)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3
InChIKeyMUAVIUHYPCBSEQ-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.51
Rot. Bonds6

About 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one

4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one (PubChem CID 69001175) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one
PubChem CID69001175
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one
SMILESCC1CC(OCc2ccccc2)CCN1Cc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H28BrN3O2/c1-18-15-21(30-17-19-9-5-3-6-10-19)13-14-27(18)16-22-23(25)24(29)28(26(22)2)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3
InChIKeyMUAVIUHYPCBSEQ-UHFFFAOYSA-N
XLogP4.51
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one (CID 69001175) is 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one is CC1CC(OCc2ccccc2)CCN1Cc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one?
The InChIKey is MUAVIUHYPCBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-18-15-21(30-17-19-9-5-3-6-10-19)13-14-27(18)16-22-23(25)24(29)28(26(22)2)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3.
What are the key properties of 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one?
4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one has a molecular weight of 470.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 69001175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).