(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

C21H16ClIN4O2 — CID 1002925

IUPAC(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C21H16ClIN4O2/c1-12-18(20(28)26(24-12)16-8-6-15(23)7-9-16)11-19-13(2)25-27(21(19)29)17-5-3-4-14(22)10-17/h3-11,24H,1-2H3/b19-11-
InChIKeyQSGHGJOYINLIJY-ODLFYWEKSA-N
MW518.74 g/mol
LogP4.54
Rot. Bonds3

About (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 1002925) has the molecular formula C21H16ClIN4O2 and a molecular weight of 518.74 g/mol. Its IUPAC name is (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID1002925
Molecular FormulaC21H16ClIN4O2
Molecular Weight518.74 g/mol
Exact Mass518.00
IUPAC Name(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C21H16ClIN4O2/c1-12-18(20(28)26(24-12)16-8-6-15(23)7-9-16)11-19-13(2)25-27(21(19)29)17-5-3-4-14(22)10-17/h3-11,24H,1-2H3/b19-11-
InChIKeyQSGHGJOYINLIJY-ODLFYWEKSA-N
XLogP4.54
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.54
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

5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 1089719
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
CID 1224719
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 75137178
2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 3382705
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 1022889
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (CID 1002925) is (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(I)cc2)c1=O.
What is the InChIKey of (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is QSGHGJOYINLIJY-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H16ClIN4O2/c1-12-18(20(28)26(24-12)16-8-6-15(23)7-9-16)11-19-13(2)25-27(21(19)29)17-5-3-4-14(22)10-17/h3-11,24H,1-2H3/b19-11-.
What are the key properties of (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 518.74 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1002925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).