3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one

C22H14BrN3O3 — CID 71966620

IUPAC3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(C=Cc3ccc(Br)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-20-19-3-1-2-4-21(27)22(19)25(24-20)17-10-12-18(13-11-17)26(28)29/h1-14H
InChIKeyWHQJWTCRLHOODP-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.23
Rot. Bonds4

About 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one

3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one (PubChem CID 71966620) has the molecular formula C22H14BrN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
PubChem CID71966620
Molecular FormulaC22H14BrN3O3
Molecular Weight448.28 g/mol
Exact Mass447.02
IUPAC Name3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(C=Cc3ccc(Br)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-20-19-3-1-2-4-21(27)22(19)25(24-20)17-10-12-18(13-11-17)26(28)29/h1-14H
InChIKeyWHQJWTCRLHOODP-UHFFFAOYSA-N
XLogP5.23
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 44614505
1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 4294571
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
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
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazolo[4,5-c]cinnoline
CID 135008918
7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614639
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]-1-phenylpyrazol-3-yl]phenol
CID 135495141
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The IUPAC name of 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one (CID 71966620) is 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The canonical SMILES for 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one is O=c1ccccc2c(C=Cc3ccc(Br)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The InChIKey is WHQJWTCRLHOODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O3/c23-16-8-5-15(6-9-16)7-14-20-19-3-1-2-4-21(27)22(19)25(24-20)17-10-12-18(13-11-17)26(28)29/h1-14H.
What are the key properties of 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one has a molecular weight of 448.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 71966620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).