(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one

C27H24BrN3O — CID 2249568

IUPAC(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/C=C/c1ccc(N(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrN3O/c1-19-26(27(32)31(29-19)24-7-5-4-6-8-24)25(21-12-14-22(28)15-13-21)18-11-20-9-16-23(17-10-20)30(2)3/h4-18,29H,1H2,2-3H3/b18-11+,26-25-
InChIKeyFNHFJTHGZMTAOU-JFRUDPCMSA-N
MW486.41 g/mol
LogP4.32
Rot. Bonds5

About (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one

(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one (PubChem CID 2249568) has the molecular formula C27H24BrN3O and a molecular weight of 486.41 g/mol. Its IUPAC name is (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one
PubChem CID2249568
Molecular FormulaC27H24BrN3O
Molecular Weight486.41 g/mol
Exact Mass485.11
IUPAC Name(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/C=C/c1ccc(N(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrN3O/c1-19-26(27(32)31(29-19)24-7-5-4-6-8-24)25(21-12-14-22(28)15-13-21)18-11-20-9-16-23(17-10-20)30(2)3/h4-18,29H,1H2,2-3H3/b18-11+,26-25-
InChIKeyFNHFJTHGZMTAOU-JFRUDPCMSA-N
XLogP4.32
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 7206806
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
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CID 52936922
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[3-phenyl-3-(phenylhydrazinylidene)prop-1-enyl]aniline
CID 2750014
4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]benzaldehyde
CID 102222128
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 4047190
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 90759632
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The IUPAC name of (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one (CID 2249568) is (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/C=C/c1ccc(N(C)C)cc1)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The InChIKey is FNHFJTHGZMTAOU-JFRUDPCMSA-N. The full InChI is InChI=1S/C27H24BrN3O/c1-19-26(27(32)31(29-19)24-7-5-4-6-8-24)25(21-12-14-22(28)15-13-21)18-11-20-9-16-23(17-10-20)30(2)3/h4-18,29H,1H2,2-3H3/b18-11+,26-25-.
What are the key properties of (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
(4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one has a molecular weight of 486.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-methylidene-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 2249568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).