(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one

C25H29ClN2O2 — CID 135832991

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H29ClN2O2/c1-15-19(23(30)28(27-15)18-10-8-17(26)9-11-18)12-16-13-20(24(2,3)4)22(29)21(14-16)25(5,6)7/h8-14,29H,1-7H3/b19-12-
InChIKeyRFOOBEHMOYKJDK-UNOMPAQXSA-N
MW424.97 g/mol
LogP6.45
Rot. Bonds2

About (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one

(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135832991) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135832991
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H29ClN2O2/c1-15-19(23(30)28(27-15)18-10-8-17(26)9-11-18)12-16-13-20(24(2,3)4)22(29)21(14-16)25(5,6)7/h8-14,29H,1-7H3/b19-12-
InChIKeyRFOOBEHMOYKJDK-UNOMPAQXSA-N
XLogP6.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1324465
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
2-[2-chloro-4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 1228883
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135832991) is (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is RFOOBEHMOYKJDK-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-15-19(23(30)28(27-15)18-10-8-17(26)9-11-18)12-16-13-20(24(2,3)4)22(29)21(14-16)25(5,6)7/h8-14,29H,1-7H3/b19-12-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 424.97 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135832991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).