methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

C18H21N3O5 — CID 135643692

IUPACmethyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)C/N=C(\C)c1c(CC(=O)OC)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H21N3O5/c1-4-26-16(23)11-19-12(2)17-14(10-15(22)25-3)20-21(18(17)24)13-8-6-5-7-9-13/h5-9,20H,4,10-11H2,1-3H3/b19-12+
InChIKeyOVICMIJQAJAQBY-XDHOZWIPSA-N
MW359.38 g/mol
LogP1.25
Rot. Bonds7

About methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135643692) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135643692
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)C/N=C(\C)c1c(CC(=O)OC)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H21N3O5/c1-4-26-16(23)11-19-12(2)17-14(10-15(22)25-3)20-21(18(17)24)13-8-6-5-7-9-13/h5-9,20H,4,10-11H2,1-3H3/b19-12+
InChIKeyOVICMIJQAJAQBY-XDHOZWIPSA-N
XLogP1.25
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate with MolForge

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Related Compounds

ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728272
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-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728288
methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135643682
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728265
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-[4-[N-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728112
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 methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135643692) is methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is CCOC(=O)C/N=C(\C)c1c(CC(=O)OC)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is OVICMIJQAJAQBY-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-26-16(23)11-19-12(2)17-14(10-15(22)25-3)20-21(18(17)24)13-8-6-5-7-9-13/h5-9,20H,4,10-11H2,1-3H3/b19-12+.
What are the key properties of methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 359.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135643692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).