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

C22H20Cl4N2O4 — CID 175745954

IUPACdiethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN[C@@](C)(C(=O)OCC)C1(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl4N2O4/c1-4-31-19(29)18-22(14-8-6-12(23)10-16(14)25,15-9-7-13(24)11-17(15)26)21(3,28-27-18)20(30)32-5-2/h6-11,28H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyFVSDCOHZCAXAII-NRFANRHFSA-N
MW518.22 g/mol
LogP5.43
Rot. Bonds6

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

diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate (PubChem CID 175745954) has the molecular formula C22H20Cl4N2O4 and a molecular weight of 518.22 g/mol. Its IUPAC name is diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate
PubChem CID175745954
Molecular FormulaC22H20Cl4N2O4
Molecular Weight518.22 g/mol
Exact Mass516.02
IUPAC Namediethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN[C@@](C)(C(=O)OCC)C1(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl4N2O4/c1-4-31-19(29)18-22(14-8-6-12(23)10-16(14)25,15-9-7-13(24)11-17(15)26)21(3,28-27-18)20(30)32-5-2/h6-11,28H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyFVSDCOHZCAXAII-NRFANRHFSA-N
XLogP5.43
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.22
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate (CID 175745954) is diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN[C@@](C)(C(=O)OCC)C1(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is FVSDCOHZCAXAII-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20Cl4N2O4/c1-4-31-19(29)18-22(14-8-6-12(23)10-16(14)25,15-9-7-13(24)11-17(15)26)21(3,28-27-18)20(30)32-5-2/h6-11,28H,4-5H2,1-3H3/t21-/m0/s1.
What are the key properties of diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate?
diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 518.22 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R)-4,4-bis(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 175745954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).