methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate

C21H21N3O4 — CID 135628996

IUPACmethyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H21N3O4/c1-13(22-18-8-6-5-7-17(18)21(26)28-4)19-14(2)23-24(20(19)25)15-9-11-16(27-3)12-10-15/h5-12,23H,1-4H3/b22-13+
InChIKeyFJBYNDTZNKTWFB-LPYMAVHISA-N
MW379.42 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate

methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135628996) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
PubChem CID135628996
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C21H21N3O4/c1-13(22-18-8-6-5-7-17(18)21(26)28-4)19-14(2)23-24(20(19)25)15-9-11-16(27-3)12-10-15/h5-12,23H,1-4H3/b22-13+
InChIKeyFJBYNDTZNKTWFB-LPYMAVHISA-N
XLogP3.41
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.41
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-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728640
4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727450
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
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
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
CID 135728905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The IUPAC name of methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135628996) is methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate.
What is the SMILES notation for methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The canonical SMILES for methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate is COC(=O)c1ccccc1/N=C(\C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O.
What is the InChIKey of methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The InChIKey is FJBYNDTZNKTWFB-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(22-18-8-6-5-7-17(18)21(26)28-4)19-14(2)23-24(20(19)25)15-9-11-16(27-3)12-10-15/h5-12,23H,1-4H3/b22-13+.
What are the key properties of methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).