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

C17H13IN2O — CID 6533659

IUPAC(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(I)c1
InChIInChI=1S/C17H13IN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3/b16-11+
InChIKeySGHHUOCCJOKABT-LFIBNONCSA-N
MW388.21 g/mol
LogP4.10
Rot. Bonds2

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

(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6533659) has the molecular formula C17H13IN2O and a molecular weight of 388.21 g/mol. Its IUPAC name is (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6533659
Molecular FormulaC17H13IN2O
Molecular Weight388.21 g/mol
Exact Mass388.01
IUPAC Name(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(I)c1
InChIInChI=1S/C17H13IN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3/b16-11+
InChIKeySGHHUOCCJOKABT-LFIBNONCSA-N
XLogP4.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6533659) is (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(I)c1.
What is the InChIKey of (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is SGHHUOCCJOKABT-LFIBNONCSA-N. The full InChI is InChI=1S/C17H13IN2O/c1-12-16(11-13-6-5-7-14(18)10-13)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3/b16-11+.
What are the key properties of (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 388.21 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6533659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).