(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one

C17H14N2O4 — CID 136866788

IUPAC(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1c(O)cc(O)cc1O
InChIInChI=1S/C17H14N2O4/c1-10-13(9-14-15(21)7-12(20)8-16(14)22)17(23)19(18-10)11-5-3-2-4-6-11/h2-9,20-22H,1H3/b13-9-
InChIKeyFGKBXJFOOHUZJP-LCYFTJDESA-N
MW310.31 g/mol
LogP2.61
Rot. Bonds2

About (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one

(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one (PubChem CID 136866788) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
PubChem CID136866788
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1c(O)cc(O)cc1O
InChIInChI=1S/C17H14N2O4/c1-10-13(9-14-15(21)7-12(20)8-16(14)22)17(23)19(18-10)11-5-3-2-4-6-11/h2-9,20-22H,1H3/b13-9-
InChIKeyFGKBXJFOOHUZJP-LCYFTJDESA-N
XLogP2.61
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.61
H-Bond Donors ≤ 53
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

(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one (CID 136866788) is (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(O)cc(O)cc1O.
What is the InChIKey of (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is FGKBXJFOOHUZJP-LCYFTJDESA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-13(9-14-15(21)7-12(20)8-16(14)22)17(23)19(18-10)11-5-3-2-4-6-11/h2-9,20-22H,1H3/b13-9-.
What are the key properties of (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one?
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 310.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 136866788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).