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

C22H25BrN4O2 — CID 54584258

IUPAC4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1
InChIInChI=1S/C22H25BrN4O2/c1-24-19(21(23)22(28)27(24)17-8-4-3-5-9-17)16-25-12-14-26(15-13-25)18-10-6-7-11-20(18)29-2/h3-11H,12-16H2,1-2H3
InChIKeyFBUUFCWVFPNPNR-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.27
Rot. Bonds5

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

4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one (PubChem CID 54584258) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
PubChem CID54584258
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1
InChIInChI=1S/C22H25BrN4O2/c1-24-19(21(23)22(28)27(24)17-8-4-3-5-9-17)16-25-12-14-26(15-13-25)18-10-6-7-11-20(18)29-2/h3-11H,12-16H2,1-2H3
InChIKeyFBUUFCWVFPNPNR-UHFFFAOYSA-N
XLogP3.27
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one (CID 54584258) is 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one is COc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1.
What is the InChIKey of 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is FBUUFCWVFPNPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-24-19(21(23)22(28)27(24)17-8-4-3-5-9-17)16-25-12-14-26(15-13-25)18-10-6-7-11-20(18)29-2/h3-11H,12-16H2,1-2H3.
What are the key properties of 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one?
4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 457.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54584258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).