5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one

C22H24N2O4 — CID 5103168

IUPAC5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C22H24N2O4/c1-22(2,3)20-16(21(26)24(23-20)15-9-7-6-8-10-15)11-14-12-17(27-4)19(25)18(13-14)28-5/h6-13,25H,1-5H3
InChIKeyRXRUWXQSMUJUHM-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.24
Rot. Bonds4

About 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one

5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 5103168) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID5103168
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C22H24N2O4/c1-22(2,3)20-16(21(26)24(23-20)15-9-7-6-8-10-15)11-14-12-17(27-4)19(25)18(13-14)28-5/h6-13,25H,1-5H3
InChIKeyRXRUWXQSMUJUHM-UHFFFAOYSA-N
XLogP4.24
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 4260772
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 135717838
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one (CID 5103168) is 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc(OC)c1O.
What is the InChIKey of 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is RXRUWXQSMUJUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,3)20-16(21(26)24(23-20)15-9-7-6-8-10-15)11-14-12-17(27-4)19(25)18(13-14)28-5/h6-13,25H,1-5H3.
What are the key properties of 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one?
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 380.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 5103168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).