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

C15H16Cl2N2O4 — CID 22601058

IUPAC5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1(C)CC(C(=O)OC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-4-23-14(21)15(2)8-11(13(20)22-3)18-19(15)12-6-5-9(16)7-10(12)17/h5-7H,4,8H2,1-3H3
InChIKeyRCRSRRZGQYUMML-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.05
Rot. Bonds4

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

5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (PubChem CID 22601058) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
PubChem CID22601058
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1(C)CC(C(=O)OC)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-4-23-14(21)15(2)8-11(13(20)22-3)18-19(15)12-6-5-9(16)7-10(12)17/h5-7H,4,8H2,1-3H3
InChIKeyRCRSRRZGQYUMML-UHFFFAOYSA-N
XLogP3.05
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (CID 22601058) is 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is CCOC(=O)C1(C)CC(C(=O)OC)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is RCRSRRZGQYUMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-4-23-14(21)15(2)8-11(13(20)22-3)18-19(15)12-6-5-9(16)7-10(12)17/h5-7H,4,8H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate has a molecular weight of 359.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 22601058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).