(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C26H23BrN2O3 — CID 126084963

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC
InChIInChI=1S/C26H23BrN2O3/c1-3-14-32-25-22(27)16-18(17-23(25)31-2)15-21-24(19-10-6-4-7-11-19)28-29(26(21)30)20-12-8-5-9-13-20/h4-13,15-17H,3,14H2,1-2H3/b21-15-
InChIKeyIZJULGIWOYTFTQ-QNGOZBTKSA-N
MW491.39 g/mol
LogP6.08
Rot. Bonds7

About (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126084963) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID126084963
Molecular FormulaC26H23BrN2O3
Molecular Weight491.39 g/mol
Exact Mass490.09
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC
InChIInChI=1S/C26H23BrN2O3/c1-3-14-32-25-22(27)16-18(17-23(25)31-2)15-21-24(19-10-6-4-7-11-19)28-29(26(21)30)20-12-8-5-9-13-20/h4-13,15-17H,3,14H2,1-2H3/b21-15-
InChIKeyIZJULGIWOYTFTQ-QNGOZBTKSA-N
XLogP6.08
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.08
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

(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126091463
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126095902
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126087230
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 126084963) is (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is CCCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is IZJULGIWOYTFTQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-3-14-32-25-22(27)16-18(17-23(25)31-2)15-21-24(19-10-6-4-7-11-19)28-29(26(21)30)20-12-8-5-9-13-20/h4-13,15-17H,3,14H2,1-2H3/b21-15-.
What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 491.39 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126084963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).