(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one

C26H24Br2N6O2 — CID 6162781

IUPAC(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\N1CCN(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)CC1
InChIInChI=1S/C26H24Br2N6O2/c1-17-23(25(35)33(29-17)21-7-3-19(27)4-8-21)15-31-11-13-32(14-12-31)16-24-18(2)30-34(26(24)36)22-9-5-20(28)6-10-22/h3-10,15-16H,11-14H2,1-2H3/b23-15-,24-16-
InChIKeyGHQWPMOLRWIUBI-MPKYGIEOSA-N
MW612.33 g/mol
LogP4.74
Rot. Bonds4

About (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one

(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 6162781) has the molecular formula C26H24Br2N6O2 and a molecular weight of 612.33 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID6162781
Molecular FormulaC26H24Br2N6O2
Molecular Weight612.33 g/mol
Exact Mass610.03
IUPAC Name(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\N1CCN(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)CC1
InChIInChI=1S/C26H24Br2N6O2/c1-17-23(25(35)33(29-17)21-7-3-19(27)4-8-21)15-31-11-13-32(14-12-31)16-24-18(2)30-34(26(24)36)22-9-5-20(28)6-10-22/h3-10,15-16H,11-14H2,1-2H3/b23-15-,24-16-
InChIKeyGHQWPMOLRWIUBI-MPKYGIEOSA-N
XLogP4.74
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one (CID 6162781) is (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\N1CCN(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)CC1.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is GHQWPMOLRWIUBI-MPKYGIEOSA-N. The full InChI is InChI=1S/C26H24Br2N6O2/c1-17-23(25(35)33(29-17)21-7-3-19(27)4-8-21)15-31-11-13-32(14-12-31)16-24-18(2)30-34(26(24)36)22-9-5-20(28)6-10-22/h3-10,15-16H,11-14H2,1-2H3/b23-15-,24-16-.
What are the key properties of (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 612.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).