2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C17H16N4O4 — CID 137272994

IUPAC2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C2\C(=O)N(c3nc(C)cc(=O)[nH]3)N=C2C)ccc1O
InChIInChI=1S/C17H16N4O4/c1-9-6-15(23)19-17(18-9)21-16(24)12(10(2)20-21)7-11-4-5-13(22)14(8-11)25-3/h4-8,22H,1-3H3,(H,18,19,23)/b12-7-
InChIKeyIQYSUIQYMCFAMI-GHXNOFRVSA-N
MW340.34 g/mol
LogP1.60
Rot. Bonds3

About 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137272994) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137272994
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C2\C(=O)N(c3nc(C)cc(=O)[nH]3)N=C2C)ccc1O
InChIInChI=1S/C17H16N4O4/c1-9-6-15(23)19-17(18-9)21-16(24)12(10(2)20-21)7-11-4-5-13(22)14(8-11)25-3/h4-8,22H,1-3H3,(H,18,19,23)/b12-7-
InChIKeyIQYSUIQYMCFAMI-GHXNOFRVSA-N
XLogP1.60
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174104
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135490373
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137272994) is 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is COc1cc(/C=C2\C(=O)N(c3nc(C)cc(=O)[nH]3)N=C2C)ccc1O.
What is the InChIKey of 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IQYSUIQYMCFAMI-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-9-6-15(23)19-17(18-9)21-16(24)12(10(2)20-21)7-11-4-5-13(22)14(8-11)25-3/h4-8,22H,1-3H3,(H,18,19,23)/b12-7-.
What are the key properties of 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 340.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137272994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).