4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one

C17H23N3O2 — CID 135414902

IUPAC4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCOC
InChIInChI=1S/C17H23N3O2/c1-4-8-15-16(13(2)18-11-12-22-3)17(21)20(19-15)14-9-6-5-7-10-14/h5-7,9-10,19H,4,8,11-12H2,1-3H3/b18-13+
InChIKeyIQLSPSYOAHLPAY-QGOAFFKASA-N
MW301.39 g/mol
LogP2.57
Rot. Bonds7

About 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one

4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one (PubChem CID 135414902) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
PubChem CID135414902
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCOC
InChIInChI=1S/C17H23N3O2/c1-4-8-15-16(13(2)18-11-12-22-3)17(21)20(19-15)14-9-6-5-7-10-14/h5-7,9-10,19H,4,8,11-12H2,1-3H3/b18-13+
InChIKeyIQLSPSYOAHLPAY-QGOAFFKASA-N
XLogP2.57
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727806
4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135644518
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727881
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 137025129
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one (CID 135414902) is 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/CCOC.
What is the InChIKey of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
The InChIKey is IQLSPSYOAHLPAY-QGOAFFKASA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-8-15-16(13(2)18-11-12-22-3)17(21)20(19-15)14-9-6-5-7-10-14/h5-7,9-10,19H,4,8,11-12H2,1-3H3/b18-13+.
What are the key properties of 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one?
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one has a molecular weight of 301.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135414902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).