4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one

C24H27BrFN3O2 — CID 11612831

IUPAC4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(CN2CCC(CCOc3ccc(F)cc3)CC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H27BrFN3O2/c1-27-22(23(25)24(30)29(27)20-5-3-2-4-6-20)17-28-14-11-18(12-15-28)13-16-31-21-9-7-19(26)8-10-21/h2-10,18H,11-17H2,1H3
InChIKeyVINGAMJDBIAJTF-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.76
Rot. Bonds7

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

4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one (PubChem CID 11612831) has the molecular formula C24H27BrFN3O2 and a molecular weight of 488.40 g/mol. Its IUPAC name is 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
PubChem CID11612831
Molecular FormulaC24H27BrFN3O2
Molecular Weight488.40 g/mol
Exact Mass487.13
IUPAC Name4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(CN2CCC(CCOc3ccc(F)cc3)CC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H27BrFN3O2/c1-27-22(23(25)24(30)29(27)20-5-3-2-4-6-20)17-28-14-11-18(12-15-28)13-16-31-21-9-7-19(26)8-10-21/h2-10,18H,11-17H2,1H3
InChIKeyVINGAMJDBIAJTF-UHFFFAOYSA-N
XLogP4.76
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-[2-[4-(2-phenoxyethyl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390759
4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158
1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine;oxalic acid
CID 70056141
1-(2-ethylbutyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 70054145
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888
N-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 22390871
1-(1,1-dimethoxy-2-phenylethyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 66995897
2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 19085444
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
1-[(4-fluorophenyl)methyl]-4-(2-phenylperoxyethyl)piperidine
CID 90197963
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
CID 69003640

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one (CID 11612831) is 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one is Cn1c(CN2CCC(CCOc3ccc(F)cc3)CC2)c(Br)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is VINGAMJDBIAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O2/c1-27-22(23(25)24(30)29(27)20-5-3-2-4-6-20)17-28-14-11-18(12-15-28)13-16-31-21-9-7-19(26)8-10-21/h2-10,18H,11-17H2,1H3.
What are the key properties of 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 488.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 11612831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).