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

C25H21BrN2O4 — CID 4294571

IUPAC1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
SMILESCOc1cc(C=Cc2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-22-14-16(15-23(31-2)25(22)32-3)8-13-20-19-6-4-5-7-21(29)24(19)28(27-20)18-11-9-17(26)10-12-18/h4-15H,1-3H3
InChIKeyVRJVQNVOOKHWGH-UHFFFAOYSA-N
MW493.36 g/mol
LogP5.34
Rot. Bonds6

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

1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one (PubChem CID 4294571) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
PubChem CID4294571
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
SMILESCOc1cc(C=Cc2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-22-14-16(15-23(31-2)25(22)32-3)8-13-20-19-6-4-5-7-21(29)24(19)28(27-20)18-11-9-17(26)10-12-18/h4-15H,1-3H3
InChIKeyVRJVQNVOOKHWGH-UHFFFAOYSA-N
XLogP5.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-3-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 92957944
3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614504
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 44614505
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 5388745
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 5461878
1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
CID 141245082
1-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imidazolidin-2-one
CID 91755025

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one (CID 4294571) is 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one is COc1cc(C=Cc2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
The InChIKey is VRJVQNVOOKHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-30-22-14-16(15-23(31-2)25(22)32-3)8-13-20-19-6-4-5-7-21(29)24(19)28(27-20)18-11-9-17(26)10-12-18/h4-15H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one?
1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one has a molecular weight of 493.36 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 4294571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).