4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

C19H18IN3O — CID 3621886

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H18IN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3
InChIKeyLFEZBFXYVDAKDJ-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.16
Rot. Bonds3

About 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one

4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (PubChem CID 3621886) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
PubChem CID3621886
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H18IN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3
InChIKeyLFEZBFXYVDAKDJ-UHFFFAOYSA-N
XLogP4.16
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
CID 20700724
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 1102442
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one (CID 3621886) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
The InChIKey is LFEZBFXYVDAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one has a molecular weight of 431.28 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 3621886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).