4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

C19H17IN2O3 — CID 1007610

IUPAC4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCOc1ccc(C=C2C(=O)N(c3ccc(I)cc3)N=C2C)cc1OC
InChIInChI=1S/C19H17IN2O3/c1-12-16(10-13-4-9-17(24-2)18(11-13)25-3)19(23)22(21-12)15-7-5-14(20)6-8-15/h4-11H,1-3H3
InChIKeyWZZHSOYVPKRTPQ-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.11
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (PubChem CID 1007610) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
PubChem CID1007610
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCOc1ccc(C=C2C(=O)N(c3ccc(I)cc3)N=C2C)cc1OC
InChIInChI=1S/C19H17IN2O3/c1-12-16(10-13-4-9-17(24-2)18(11-13)25-3)19(23)22(21-12)15-7-5-14(20)6-8-15/h4-11H,1-3H3
InChIKeyWZZHSOYVPKRTPQ-UHFFFAOYSA-N
XLogP4.11
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.11
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

2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(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-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (CID 1007610) is 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is COc1ccc(C=C2C(=O)N(c3ccc(I)cc3)N=C2C)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The InChIKey is WZZHSOYVPKRTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-12-16(10-13-4-9-17(24-2)18(11-13)25-3)19(23)22(21-12)15-7-5-14(20)6-8-15/h4-11H,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one has a molecular weight of 448.26 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 1007610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).