methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C20H16Cl2FN3O3 — CID 135728277

IUPACmethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O3/c1-11(24-13-5-8-15(21)16(22)9-13)19-17(10-18(27)29-2)25-26(20(19)28)14-6-3-12(23)4-7-14/h3-9,25H,10H2,1-2H3/b24-11+
InChIKeyKRGIRRXWYQPLMR-BHGWPJFGSA-N
MW436.27 g/mol
LogP4.47
Rot. Bonds5

About methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728277) has the molecular formula C20H16Cl2FN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728277
Molecular FormulaC20H16Cl2FN3O3
Molecular Weight436.27 g/mol
Exact Mass435.06
IUPAC Namemethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O3/c1-11(24-13-5-8-15(21)16(22)9-13)19-17(10-18(27)29-2)25-26(20(19)28)14-6-3-12(23)4-7-14/h3-9,25H,10H2,1-2H3/b24-11+
InChIKeyKRGIRRXWYQPLMR-BHGWPJFGSA-N
XLogP4.47
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.47
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-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
methyl 2-[4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
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-(2,2-dimethoxyethyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728112
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-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414929
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414954
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728277) is methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is KRGIRRXWYQPLMR-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3/c1-11(24-13-5-8-15(21)16(22)9-13)19-17(10-18(27)29-2)25-26(20(19)28)14-6-3-12(23)4-7-14/h3-9,25H,10H2,1-2H3/b24-11+.
What are the key properties of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 436.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).