(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one

C23H25FN2O3 — CID 1327439

IUPAC(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)ccc1OCC(C)C
InChIInChI=1S/C23H25FN2O3/c1-5-28-22-13-17(6-11-21(22)29-14-15(2)3)12-20-16(4)25-26(23(20)27)19-9-7-18(24)8-10-19/h6-13,15H,5,14H2,1-4H3/b20-12-
InChIKeyZLNMGMMQXQNVPQ-NDENLUEZSA-N
MW396.46 g/mol
LogP5.07
Rot. Bonds7

About (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one

(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one (PubChem CID 1327439) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
PubChem CID1327439
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)ccc1OCC(C)C
InChIInChI=1S/C23H25FN2O3/c1-5-28-22-13-17(6-11-21(22)29-14-15(2)3)12-20-16(4)25-26(23(20)27)19-9-7-18(24)8-10-19/h6-13,15H,5,14H2,1-4H3/b20-12-
InChIKeyZLNMGMMQXQNVPQ-NDENLUEZSA-N
XLogP5.07
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.07
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

4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126040928
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one (CID 1327439) is (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)ccc1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The InChIKey is ZLNMGMMQXQNVPQ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-5-28-22-13-17(6-11-21(22)29-14-15(2)3)12-20-16(4)25-26(23(20)27)19-9-7-18(24)8-10-19/h6-13,15H,5,14H2,1-4H3/b20-12-.
What are the key properties of (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one has a molecular weight of 396.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 1327439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).