3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one

C22H15BrN2O — CID 3465421

IUPAC3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(C=Cc3ccccc3Br)nn(-c3ccccc3)c12
InChIInChI=1S/C22H15BrN2O/c23-19-12-6-4-8-16(19)14-15-20-18-11-5-7-13-21(26)22(18)25(24-20)17-9-2-1-3-10-17/h1-15H
InChIKeyYVNHNIPXXJDMIF-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.32
Rot. Bonds3

About 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one

3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one (PubChem CID 3465421) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
PubChem CID3465421
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(C=Cc3ccccc3Br)nn(-c3ccccc3)c12
InChIInChI=1S/C22H15BrN2O/c23-19-12-6-4-8-16(19)14-15-20-18-11-5-7-13-21(26)22(18)25(24-20)17-9-2-1-3-10-17/h1-15H
InChIKeyYVNHNIPXXJDMIF-UHFFFAOYSA-N
XLogP5.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614504
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 71966620
1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 92957944
7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614639
5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one
CID 14415387
3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 44614505
2,6-bis[(E)-2-(2-bromophenyl)ethenyl]pyridine-3,5-dicarboxylic acid
CID 11763161
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
3-(2-bromophenyl)-1-phenylisochromeno[4,3-c]pyrazol-5-one
CID 132514470
2-bromobenzaldehyde;bromobenzene
CID 174648828
1-[2-(2-bromophenyl)ethenyl]-5H-imidazo[5,1-a]isoindole
CID 173480311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The IUPAC name of 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one (CID 3465421) is 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The canonical SMILES for 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one is O=c1ccccc2c(C=Cc3ccccc3Br)nn(-c3ccccc3)c12.
What is the InChIKey of 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The InChIKey is YVNHNIPXXJDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-19-12-6-4-8-16(19)14-15-20-18-11-5-7-13-21(26)22(18)25(24-20)17-9-2-1-3-10-17/h1-15H.
What are the key properties of 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one has a molecular weight of 403.28 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 3465421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).