ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

C23H23N3O5 — CID 135728272

IUPACethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\C)c2c(CC(=O)OC)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C23H23N3O5/c1-4-31-23(29)16-10-12-17(13-11-16)24-15(2)21-19(14-20(27)30-3)25-26(22(21)28)18-8-6-5-7-9-18/h5-13,25H,4,14H2,1-3H3/b24-15+
InChIKeyVTQORGZQUHAMGQ-BUVRLJJBSA-N
MW421.45 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135728272) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
PubChem CID135728272
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\C)c2c(CC(=O)OC)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C23H23N3O5/c1-4-31-23(29)16-10-12-17(13-11-16)24-15(2)21-19(14-20(27)30-3)25-26(22(21)28)18-8-6-5-7-9-18/h5-13,25H,4,14H2,1-3H3/b24-15+
InChIKeyVTQORGZQUHAMGQ-BUVRLJJBSA-N
XLogP3.20
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate with MolForge

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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
methyl 2-[4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728265
methyl 2-[4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728288
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728251
methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728342
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
methyl 2-[4-[N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277
methyl 2-[4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135414952
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
methyl 2-[4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135687874
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The IUPAC name of ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135728272) is ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The canonical SMILES for ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is CCOC(=O)c1ccc(/N=C(\C)c2c(CC(=O)OC)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The InChIKey is VTQORGZQUHAMGQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-31-23(29)16-10-12-17(13-11-16)24-15(2)21-19(14-20(27)30-3)25-26(22(21)28)18-8-6-5-7-9-18/h5-13,25H,4,14H2,1-3H3/b24-15+.
What are the key properties of ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135728272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).