4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one

C21H23N3O3 — CID 135727692

IUPAC4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H23N3O3/c1-5-27-19-9-7-6-8-18(19)22-14(2)20-15(3)23-24(21(20)25)16-10-12-17(26-4)13-11-16/h6-13,23H,5H2,1-4H3/b22-14+
InChIKeyQWNHACHMMZJOGX-HYARGMPZSA-N
MW365.43 g/mol
LogP4.02
Rot. Bonds6

About 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one

4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135727692) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135727692
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H23N3O3/c1-5-27-19-9-7-6-8-18(19)22-14(2)20-15(3)23-24(21(20)25)16-10-12-17(26-4)13-11-16/h6-13,23H,5H2,1-4H3/b22-14+
InChIKeyQWNHACHMMZJOGX-HYARGMPZSA-N
XLogP4.02
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135628996
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727450
2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135717716
2-(4-methoxyphenyl)-5-methyl-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727540
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one (CID 135727692) is 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O.
What is the InChIKey of 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is QWNHACHMMZJOGX-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-27-19-9-7-6-8-18(19)22-14(2)20-15(3)23-24(21(20)25)16-10-12-17(26-4)13-11-16/h6-13,23H,5H2,1-4H3/b22-14+.
What are the key properties of 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 365.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).