4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one

C18H17N3O3 — CID 135636183

IUPAC4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one
SMILESC/C(=N\c1cc(C)nn1-c1ccccc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H17N3O3/c1-11-9-16(21(20-11)14-7-5-4-6-8-14)19-13(3)17-15(22)10-12(2)24-18(17)23/h4-10,22H,1-3H3/b19-13+
InChIKeyHAIYOSBSGUWLKG-CPNJWEJPSA-N
MW323.35 g/mol
LogP3.29
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one (PubChem CID 135636183) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one
PubChem CID135636183
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one
SMILESC/C(=N\c1cc(C)nn1-c1ccccc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H17N3O3/c1-11-9-16(21(20-11)14-7-5-4-6-8-14)19-13(3)17-15(22)10-12(2)24-18(17)23/h4-10,22H,1-3H3/b19-13+
InChIKeyHAIYOSBSGUWLKG-CPNJWEJPSA-N
XLogP3.29
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
3-[N-[4-(4-aminophenyl)phenyl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 170908398
5-isocyanato-3-methyl-1-phenylpyrazole
CID 82076309
4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 137279190
2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457
carbonic acid;2-(3,5-dimethylpyrazol-1-yl)phenol
CID 118510416
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892
2-(4-fluorophenyl)-3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,2-dihydroquinazolin-4-one
CID 155810584
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyridine-3-carboxamide
CID 136791522

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one (CID 135636183) is 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one is C/C(=N\c1cc(C)nn1-c1ccccc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one?
The InChIKey is HAIYOSBSGUWLKG-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-9-16(21(20-11)14-7-5-4-6-8-14)19-13(3)17-15(22)10-12(2)24-18(17)23/h4-10,22H,1-3H3/b19-13+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one is sourced from PubChem (CID 135636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).