3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one

C22H13BrN2O2 — CID 132514470

IUPAC3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one
SMILESO=c1oc2c(-c3ccccc3Br)nn(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C22H13BrN2O2/c23-18-13-7-6-12-17(18)19-21-20(25(24-19)14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(26)27-21/h1-13H
InChIKeyXVOJBMXBEXLPDQ-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.56
Rot. Bonds2

About 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one

3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one (PubChem CID 132514470) has the molecular formula C22H13BrN2O2 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one
PubChem CID132514470
Molecular FormulaC22H13BrN2O2
Molecular Weight417.26 g/mol
Exact Mass416.02
IUPAC Name3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one
SMILESO=c1oc2c(-c3ccccc3Br)nn(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C22H13BrN2O2/c23-18-13-7-6-12-17(18)19-21-20(25(24-19)14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(26)27-21/h1-13H
InChIKeyXVOJBMXBEXLPDQ-UHFFFAOYSA-N
XLogP5.56
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(2-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 131866673
3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one
CID 66574085
3-(2-bromophenyl)-4-methyl-1-phenylpyrazol-5-amine
CID 43336800
4,5-bis(2-bromophenyl)-2-phenyltriazole
CID 141418931
11-phenylisochromeno[3,4-a]carbazol-13-one
CID 118248339
3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
CID 155801520
1-bromo-3,4-difluorobenzo[c]chromen-6-one
CID 141227878
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
CID 165346620
5-(2-bromophenyl)-1-phenyltriazole
CID 146164567
2,5-diphenylpyrazolo[4,3-c]cinnolin-3-one
CID 139237980
dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387636

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one?
The IUPAC name of 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one (CID 132514470) is 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one?
The canonical SMILES for 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one is O=c1oc2c(-c3ccccc3Br)nn(-c3ccccc3)c2c2ccccc12.
What is the InChIKey of 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one?
The InChIKey is XVOJBMXBEXLPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O2/c23-18-13-7-6-12-17(18)19-21-20(25(24-19)14-8-2-1-3-9-14)15-10-4-5-11-16(15)22(26)27-21/h1-13H.
What are the key properties of 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one?
3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one has a molecular weight of 417.26 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one is sourced from PubChem (CID 132514470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).