(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one

C18H15IN2O — CID 1332271

IUPAC(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C18H15IN2O/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b17-11-
InChIKeyXBOWAHWYGCVFFE-BOPFTXTBSA-N
MW402.24 g/mol
LogP4.41
Rot. Bonds2

About (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one

(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one (PubChem CID 1332271) has the molecular formula C18H15IN2O and a molecular weight of 402.24 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
PubChem CID1332271
Molecular FormulaC18H15IN2O
Molecular Weight402.24 g/mol
Exact Mass402.02
IUPAC Name(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C18H15IN2O/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b17-11-
InChIKeyXBOWAHWYGCVFFE-BOPFTXTBSA-N
XLogP4.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.41
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

(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
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
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(5-methylfuran-2-yl)methylidene]pyrazol-3-one
CID 21214206
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one (CID 1332271) is (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(C)cc1.
What is the InChIKey of (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The InChIKey is XBOWAHWYGCVFFE-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H15IN2O/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b17-11-.
What are the key properties of (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one has a molecular weight of 402.24 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 1332271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).