4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one

C24H29N3O4 — CID 135727959

IUPAC4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCOc1ccccc1OC
InChIInChI=1S/C24H29N3O4/c1-5-8-20-23(24(28)27(26-20)18-11-13-19(29-3)14-12-18)17(2)25-15-16-31-22-10-7-6-9-21(22)30-4/h6-7,9-14,26H,5,8,15-16H2,1-4H3/b25-17+
InChIKeyCDDVJLBQQYLHJS-KOEQRZSOSA-N
MW423.51 g/mol
LogP4.02
Rot. Bonds10

About 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one

4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 135727959) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID135727959
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCOc1ccccc1OC
InChIInChI=1S/C24H29N3O4/c1-5-8-20-23(24(28)27(26-20)18-11-13-19(29-3)14-12-18)17(2)25-15-16-31-22-10-7-6-9-21(22)30-4/h6-7,9-14,26H,5,8,15-16H2,1-4H3/b25-17+
InChIKeyCDDVJLBQQYLHJS-KOEQRZSOSA-N
XLogP4.02
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135687608
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727881
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727966
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135728003
4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135644518
2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one (CID 135727959) is 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCOc1ccccc1OC.
What is the InChIKey of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is CDDVJLBQQYLHJS-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-8-20-23(24(28)27(26-20)18-11-13-19(29-3)14-12-18)17(2)25-15-16-31-22-10-7-6-9-21(22)30-4/h6-7,9-14,26H,5,8,15-16H2,1-4H3/b25-17+.
What are the key properties of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 423.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).