7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one

C26H17BrN2O — CID 44614639

IUPAC7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
SMILESO=c1c(Br)cccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccccc3)c12
InChIInChI=1S/C26H17BrN2O/c27-23-12-6-11-22-24(16-14-18-13-15-19-7-4-5-8-20(19)17-18)28-29(25(22)26(23)30)21-9-2-1-3-10-21/h1-17H/b16-14+
InChIKeySDQNJMAZLUQQBG-JQIJEIRASA-N
MW453.34 g/mol
LogP6.47
Rot. Bonds3

About 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one

7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one (PubChem CID 44614639) has the molecular formula C26H17BrN2O and a molecular weight of 453.34 g/mol. Its IUPAC name is 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
PubChem CID44614639
Molecular FormulaC26H17BrN2O
Molecular Weight453.34 g/mol
Exact Mass452.05
IUPAC Name7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
SMILESO=c1c(Br)cccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccccc3)c12
InChIInChI=1S/C26H17BrN2O/c27-23-12-6-11-22-24(16-14-18-13-15-19-7-4-5-8-20(19)17-18)28-29(25(22)26(23)30)21-9-2-1-3-10-21/h1-17H/b16-14+
InChIKeySDQNJMAZLUQQBG-JQIJEIRASA-N
XLogP6.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 56.47
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
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
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 71966620
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 4294571
2-[(E)-2-[4-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]selanylphenyl]ethenyl]naphthalene
CID 59156066
2-[(Z)-2-anthracen-2-ylethenyl]anthracene
CID 101144533
1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 92957944
2-[2-[4-(2-tetracen-2-ylethenyl)phenyl]ethenyl]tetracene
CID 76589902
9-naphthalen-2-yl-10-[3-[(E)-2-naphthalen-2-ylethenyl]phenyl]anthracene
CID 58954157

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The IUPAC name of 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one (CID 44614639) is 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The canonical SMILES for 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one is O=c1c(Br)cccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccccc3)c12.
What is the InChIKey of 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
The InChIKey is SDQNJMAZLUQQBG-JQIJEIRASA-N. The full InChI is InChI=1S/C26H17BrN2O/c27-23-12-6-11-22-24(16-14-18-13-15-19-7-4-5-8-20(19)17-18)28-29(25(22)26(23)30)21-9-2-1-3-10-21/h1-17H/b16-14+.
What are the key properties of 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one?
7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one has a molecular weight of 453.34 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 44614639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).