(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

C19H17IN2O3 — CID 1317545

IUPAC(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O
InChIInChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,23H,3H2,1-2H3/b16-10-
InChIKeyMKTVWZWTXRBAGV-YBEGLDIGSA-N
MW448.26 g/mol
LogP4.20
Rot. Bonds4

About (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (PubChem CID 1317545) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
PubChem CID1317545
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O
InChIInChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,23H,3H2,1-2H3/b16-10-
InChIKeyMKTVWZWTXRBAGV-YBEGLDIGSA-N
XLogP4.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1307403
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (CID 1317545) is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The InChIKey is MKTVWZWTXRBAGV-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,23H,3H2,1-2H3/b16-10-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one has a molecular weight of 448.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 1317545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).