methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate

C15H13Cl2N3O5 — CID 91563626

IUPACmethyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O5/c1-7-8(6-21)14(20(2)19-7)25-12-5-11(9(16)4-10(12)17)18-13(22)15(23)24-3/h4-6H,1-3H3,(H,18,22)
InChIKeyFYCSABBRBPZTQU-UHFFFAOYSA-N
MW386.19 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate

methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate (PubChem CID 91563626) has the molecular formula C15H13Cl2N3O5 and a molecular weight of 386.19 g/mol. Its IUPAC name is methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate
PubChem CID91563626
Molecular FormulaC15H13Cl2N3O5
Molecular Weight386.19 g/mol
Exact Mass385.02
IUPAC Namemethyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O5/c1-7-8(6-21)14(20(2)19-7)25-12-5-11(9(16)4-10(12)17)18-13(22)15(23)24-3/h4-6H,1-3H3,(H,18,22)
InChIKeyFYCSABBRBPZTQU-UHFFFAOYSA-N
XLogP2.75
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 28951562
2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
CID 68709941
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 86638209
(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1,3-dimethylpyrazole-4-carbaldehyde
CID 107743456
3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
CID 87545488
5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 160509617
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77015157
methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate (CID 91563626) is methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate?
The InChIKey is FYCSABBRBPZTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O5/c1-7-8(6-21)14(20(2)19-7)25-12-5-11(9(16)4-10(12)17)18-13(22)15(23)24-3/h4-6H,1-3H3,(H,18,22).
What are the key properties of methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate?
methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate has a molecular weight of 386.19 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate is sourced from PubChem (CID 91563626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).