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

C20H17Cl2N3O3 — CID 135728251

IUPACmethyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-12(23-16-9-8-13(21)10-15(16)22)19-17(11-18(26)28-2)24-25(20(19)27)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b23-12+
InChIKeyNQDQYNFWNBTYMJ-FSJBWODESA-N
MW418.28 g/mol
LogP4.33
Rot. Bonds5

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

methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 135728251) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID135728251
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-12(23-16-9-8-13(21)10-15(16)22)19-17(11-18(26)28-2)24-25(20(19)27)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b23-12+
InChIKeyNQDQYNFWNBTYMJ-FSJBWODESA-N
XLogP4.33
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 135728251) is methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is NQDQYNFWNBTYMJ-FSJBWODESA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-12(23-16-9-8-13(21)10-15(16)22)19-17(11-18(26)28-2)24-25(20(19)27)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3/b23-12+.
What are the key properties of methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 418.28 g/mol, XLogP of 4.33, 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-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).