(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C21H21BrN2O3 — CID 21214070

IUPAC(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCC
InChIInChI=1S/C21H21BrN2O3/c1-4-26-19-10-9-15(12-20(19)27-5-2)11-18-14(3)23-24(21(18)25)17-8-6-7-16(22)13-17/h6-13H,4-5H2,1-3H3/b18-11+
InChIKeyKORFLDCOTDAGNN-WOJGMQOQSA-N
MW429.31 g/mol
LogP5.05
Rot. Bonds6

About (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 21214070) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID21214070
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCC
InChIInChI=1S/C21H21BrN2O3/c1-4-26-19-10-9-15(12-20(19)27-5-2)11-18-14(3)23-24(21(18)25)17-8-6-7-16(22)13-17/h6-13H,4-5H2,1-3H3/b18-11+
InChIKeyKORFLDCOTDAGNN-WOJGMQOQSA-N
XLogP5.05
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1327439

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 21214070) is (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one is CCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCC.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is KORFLDCOTDAGNN-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-4-26-19-10-9-15(12-20(19)27-5-2)11-18-14(3)23-24(21(18)25)17-8-6-7-16(22)13-17/h6-13H,4-5H2,1-3H3/b18-11+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 429.31 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 21214070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).