methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

C21H18F3N3O4 — CID 135728342

IUPACmethyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c1-13(25-15-10-6-7-11-17(15)31-21(22,23)24)19-16(12-18(28)30-2)26-27(20(19)29)14-8-4-3-5-9-14/h3-11,26H,12H2,1-2H3/b25-13+
InChIKeyUPYUMIZVAHCCOC-DHRITJCHSA-N
MW433.39 g/mol
LogP3.92
Rot. Bonds6

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

methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135728342) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135728342
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c1-13(25-15-10-6-7-11-17(15)31-21(22,23)24)19-16(12-18(28)30-2)26-27(20(19)29)14-8-4-3-5-9-14/h3-11,26H,12H2,1-2H3/b25-13+
InChIKeyUPYUMIZVAHCCOC-DHRITJCHSA-N
XLogP3.92
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.92
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

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-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135687874
methyl 2-[4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728265
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006
ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728272
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-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135414952
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717809
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135728342) is methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is UPYUMIZVAHCCOC-DHRITJCHSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-13(25-15-10-6-7-11-17(15)31-21(22,23)24)19-16(12-18(28)30-2)26-27(20(19)29)14-8-4-3-5-9-14/h3-11,26H,12H2,1-2H3/b25-13+.
What are the key properties of methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 433.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-methyl-N-[2-(trifluoromethoxy)phenyl]carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).