4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H21IN2O3 — CID 4095018

IUPAC4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(I)c1OCC
InChIInChI=1S/C21H21IN2O3/c1-4-26-19-13-15(12-18(22)20(19)27-5-2)11-17-14(3)23-24(21(17)25)16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3
InChIKeyYIEFYSQOXAILGK-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.89
Rot. Bonds6

About 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4095018) has the molecular formula C21H21IN2O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4095018
Molecular FormulaC21H21IN2O3
Molecular Weight476.31 g/mol
Exact Mass476.06
IUPAC Name4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(I)c1OCC
InChIInChI=1S/C21H21IN2O3/c1-4-26-19-13-15(12-18(22)20(19)27-5-2)11-17-14(3)23-24(21(17)25)16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3
InChIKeyYIEFYSQOXAILGK-UHFFFAOYSA-N
XLogP4.89
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.89
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126074838
4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3948330
4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 50886987
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126093706
(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126041306
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4095018) is 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(I)c1OCC.
What is the InChIKey of 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is YIEFYSQOXAILGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3/c1-4-26-19-13-15(12-18(22)20(19)27-5-2)11-17-14(3)23-24(21(17)25)16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3.
What are the key properties of 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 476.31 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4095018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).