ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate

C20H19N3O3 — CID 136785373

IUPACethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-26-19(24)13-18-17(14-21-15-9-5-3-6-10-15)20(25)23(22-18)16-11-7-4-8-12-16/h3-12,14,22H,2,13H2,1H3/b21-14+
InChIKeyJBUHTFQCQOFWTJ-KGENOOAVSA-N
MW349.39 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate

ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate (PubChem CID 136785373) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
PubChem CID136785373
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-26-19(24)13-18-17(14-21-15-9-5-3-6-10-15)20(25)23(22-18)16-11-7-4-8-12-16/h3-12,14,22H,2,13H2,1H3/b21-14+
InChIKeyJBUHTFQCQOFWTJ-KGENOOAVSA-N
XLogP3.02
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.02
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

methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135643692
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
CID 135849531
ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728272
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 136808016
ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3723830
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 135768316
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate (CID 136785373) is ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate is CCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1.
What is the InChIKey of ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate?
The InChIKey is JBUHTFQCQOFWTJ-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-26-19(24)13-18-17(14-21-15-9-5-3-6-10-15)20(25)23(22-18)16-11-7-4-8-12-16/h3-12,14,22H,2,13H2,1H3/b21-14+.
What are the key properties of ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate?
ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate has a molecular weight of 349.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 136785373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).