4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one

C18H12BrN3O2 — CID 137147657

IUPAC4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C18H12BrN3O2/c19-12-6-7-16-14(9-12)11(10-20-16)8-15-17(23)21-22(18(15)24)13-4-2-1-3-5-13/h1-10,24H,(H,21,23)
InChIKeyUALUBWQWECJHME-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.89
Rot. Bonds2

About 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one

4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one (PubChem CID 137147657) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
PubChem CID137147657
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C18H12BrN3O2/c19-12-6-7-16-14(9-12)11(10-20-16)8-15-17(23)21-22(18(15)24)13-4-2-1-3-5-13/h1-10,24H,(H,21,23)
InChIKeyUALUBWQWECJHME-UHFFFAOYSA-N
XLogP3.89
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135642672
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 1309660
2-(2,4-dimethylphenyl)-3-hydroxy-4-(indol-3-ylidenemethyl)-1H-pyrazol-5-one
CID 137172398
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135469755
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
CID 137126952

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one (CID 137147657) is 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one is O=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=Nc2ccc(Br)cc21.
What is the InChIKey of 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The InChIKey is UALUBWQWECJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c19-12-6-7-16-14(9-12)11(10-20-16)8-15-17(23)21-22(18(15)24)13-4-2-1-3-5-13/h1-10,24H,(H,21,23).
What are the key properties of 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one has a molecular weight of 382.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 137147657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).