1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone

C18H17BrN2O2 — CID 4539336

IUPAC1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-13-12-18(23,15-7-9-16(19)10-8-15)21(20-13)17(22)11-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3
InChIKeyFKWKVJIYRQGRON-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.45
Rot. Bonds3

About 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone

1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 4539336) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID4539336
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H17BrN2O2/c1-13-12-18(23,15-7-9-16(19)10-8-15)21(20-13)17(22)11-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3
InChIKeyFKWKVJIYRQGRON-UHFFFAOYSA-N
XLogP3.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone (CID 4539336) is 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone is CC1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is FKWKVJIYRQGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-13-12-18(23,15-7-9-16(19)10-8-15)21(20-13)17(22)11-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 373.25 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 4539336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).