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

C21H19Cl2N3O4 — CID 135728276

IUPACmethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-12(24-13-4-9-16(22)17(23)10-13)20-18(11-19(27)30-3)25-26(21(20)28)14-5-7-15(29-2)8-6-14/h4-10,25H,11H2,1-3H3/b24-12+
InChIKeyRGSQVXKLUOUKAI-WYMPLXKRSA-N
MW448.31 g/mol
LogP4.34
Rot. Bonds6

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

methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728276) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728276
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Namemethyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-12(24-13-4-9-16(22)17(23)10-13)20-18(11-19(27)30-3)25-26(21(20)28)14-5-7-15(29-2)8-6-14/h4-10,25H,11H2,1-3H3/b24-12+
InChIKeyRGSQVXKLUOUKAI-WYMPLXKRSA-N
XLogP4.34
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.34
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-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728277
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-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284
methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687941
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728155
methyl 2-[4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728265
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
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-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728276) is methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(OC)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-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is RGSQVXKLUOUKAI-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-12(24-13-4-9-16(22)17(23)10-13)20-18(11-19(27)30-3)25-26(21(20)28)14-5-7-15(29-2)8-6-14/h4-10,25H,11H2,1-3H3/b24-12+.
What are the key properties of methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 448.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).