3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

C17H20Cl2N2O4 — CID 67764413

IUPAC3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20Cl2N2O4/c1-5-24-15(22)12-9-14(16(23)25-17(2,3)4)21(20-12)13-7-6-10(18)8-11(13)19/h6-8,14H,5,9H2,1-4H3
InChIKeySKUCVXHWJLTPQV-UHFFFAOYSA-N
MW387.26 g/mol
LogP3.83
Rot. Bonds4

About 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 67764413) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID67764413
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Name3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20Cl2N2O4/c1-5-24-15(22)12-9-14(16(23)25-17(2,3)4)21(20-12)13-7-6-10(18)8-11(13)19/h6-8,14H,5,9H2,1-4H3
InChIKeySKUCVXHWJLTPQV-UHFFFAOYSA-N
XLogP3.83
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate with MolForge

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Related Compounds

Mefenpyr-diethyl
CID 10937610
(RS)-1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylic acid
CID 4131668
1-(2,4-dichlorophenyl)-5-(ethoxycarbonyl)-5-methyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 22486957
3-ethyl 5-methyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 165587904
(5S)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid
CID 66696288
(5R)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid
CID 90479614
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
5-O-ethyl 3-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 13261361
3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 101207754
5-O-ethyl 3-O-methyl (3R)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 139229191
diethyl (3R)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 139229194
CID 18402901
CID 18402901

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (CID 67764413) is 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is SKUCVXHWJLTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O4/c1-5-24-15(22)12-9-14(16(23)25-17(2,3)4)21(20-12)13-7-6-10(18)8-11(13)19/h6-8,14H,5,9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 387.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 67764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).