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

C27H27N3O4 — CID 135687608

IUPAC4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/C(C)=N/CCOc2ccccc2OC)cc1
InChIInChI=1S/C27H27N3O4/c1-19(28-17-18-34-24-12-8-7-11-23(24)33-3)25-26(20-13-15-22(32-2)16-14-20)29-30(27(25)31)21-9-5-4-6-10-21/h4-16,29H,17-18H2,1-3H3/b28-19+
InChIKeyMLSAOZSMDRCCIA-TURZUDJPSA-N
MW457.53 g/mol
LogP4.74
Rot. Bonds9

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

4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 135687608) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID135687608
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/C(C)=N/CCOc2ccccc2OC)cc1
InChIInChI=1S/C27H27N3O4/c1-19(28-17-18-34-24-12-8-7-11-23(24)33-3)25-26(20-13-15-22(32-2)16-14-20)29-30(27(25)31)21-9-5-4-6-10-21/h4-16,29H,17-18H2,1-3H3/b28-19+
InChIKeyMLSAOZSMDRCCIA-TURZUDJPSA-N
XLogP4.74
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.74
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-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135624722
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687873
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728458
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135687929

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one (CID 135687608) is 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/C(C)=N/CCOc2ccccc2OC)cc1.
What is the InChIKey of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is MLSAOZSMDRCCIA-TURZUDJPSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19(28-17-18-34-24-12-8-7-11-23(24)33-3)25-26(20-13-15-22(32-2)16-14-20)29-30(27(25)31)21-9-5-4-6-10-21/h4-16,29H,17-18H2,1-3H3/b28-19+.
What are the key properties of 4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one?
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 457.53 g/mol, XLogP of 4.74, 9 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]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135687608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).