diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

C32H36Cl4N4O8 — CID 18402901

IUPACdiethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1
InChIInChI=1S/2C16H18Cl2N2O4/c2*1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h2*6-8H,4-5,9H2,1-3H3
InChIKeyDYXRGMLMDDWAGL-UHFFFAOYSA-N
MW746.47 g/mol
LogP6.89
Rot. Bonds10

About diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (PubChem CID 18402901) has the molecular formula C32H36Cl4N4O8 and a molecular weight of 746.47 g/mol. Its IUPAC name is diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
PubChem CID18402901
Molecular FormulaC32H36Cl4N4O8
Molecular Weight746.47 g/mol
Exact Mass744.13
IUPAC Namediethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1
InChIInChI=1S/2C16H18Cl2N2O4/c2*1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h2*6-8H,4-5,9H2,1-3H3
InChIKeyDYXRGMLMDDWAGL-UHFFFAOYSA-N
XLogP6.89
TPSA136.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.47
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (CID 18402901) is diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1.
What is the InChIKey of diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is DYXRGMLMDDWAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18Cl2N2O4/c2*1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h2*6-8H,4-5,9H2,1-3H3.
What are the key properties of diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate has a molecular weight of 746.47 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 18402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).