5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

C26H38Cl2N2O4 — CID 21459720

IUPAC5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1(C)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H38Cl2N2O4/c1-4-6-7-8-9-10-11-12-13-14-17-34-25(32)26(3)19-22(24(31)33-5-2)29-30(26)23-16-15-20(27)18-21(23)28/h15-16,18H,4-14,17,19H2,1-3H3
InChIKeySWDVMENFAIIZCG-UHFFFAOYSA-N
MW513.51 g/mol
LogP7.35
Rot. Bonds15

About 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (PubChem CID 21459720) has the molecular formula C26H38Cl2N2O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
PubChem CID21459720
Molecular FormulaC26H38Cl2N2O4
Molecular Weight513.51 g/mol
Exact Mass512.22
IUPAC Name5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1(C)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H38Cl2N2O4/c1-4-6-7-8-9-10-11-12-13-14-17-34-25(32)26(3)19-22(24(31)33-5-2)29-30(26)23-16-15-20(27)18-21(23)28/h15-16,18H,4-14,17,19H2,1-3H3
InChIKeySWDVMENFAIIZCG-UHFFFAOYSA-N
XLogP7.35
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (CID 21459720) is 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is CCCCCCCCCCCCOC(=O)C1(C)CC(C(=O)OCC)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is SWDVMENFAIIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38Cl2N2O4/c1-4-6-7-8-9-10-11-12-13-14-17-34-25(32)26(3)19-22(24(31)33-5-2)29-30(26)23-16-15-20(27)18-21(23)28/h15-16,18H,4-14,17,19H2,1-3H3.
What are the key properties of 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate has a molecular weight of 513.51 g/mol, XLogP of 7.35, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 21459720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).