1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one

C24H19BrN2O3 — CID 92957944

IUPAC1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
SMILESCOc1ccc(OC)c(/C=C\c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1
InChIInChI=1S/C24H19BrN2O3/c1-29-19-12-14-23(30-2)16(15-19)7-13-21-20-5-3-4-6-22(28)24(20)27(26-21)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b13-7-
InChIKeyUHGVHSLCESWDLY-QPEQYQDCSA-N
MW463.33 g/mol
LogP5.34
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one

1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one (PubChem CID 92957944) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
PubChem CID92957944
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
SMILESCOc1ccc(OC)c(/C=C\c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1
InChIInChI=1S/C24H19BrN2O3/c1-29-19-12-14-23(30-2)16(15-19)7-13-21-20-5-3-4-6-22(28)24(20)27(26-21)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b13-7-
InChIKeyUHGVHSLCESWDLY-QPEQYQDCSA-N
XLogP5.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614504
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]benzo[h]chromen-2-one
CID 155523051
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 44614505
4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
CID 54601049
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
diethyl 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]quinoline-3,4-dicarboxylate
CID 177434529
1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
CID 54607264

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one (CID 92957944) is 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one is COc1ccc(OC)c(/C=C\c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The InChIKey is UHGVHSLCESWDLY-QPEQYQDCSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-29-19-12-14-23(30-2)16(15-19)7-13-21-20-5-3-4-6-22(28)24(20)27(26-21)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b13-7-.
What are the key properties of 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one has a molecular weight of 463.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 92957944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).