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

C16H18Cl2N2O4 — CID 10937610

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
InChIInChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
InChIKeyOPGCOAPTHCZZIW-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.44
Rot. Bonds5

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 10937610) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 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 CID10937610
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
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
InChIInChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
InChIKeyOPGCOAPTHCZZIW-UHFFFAOYSA-N
XLogP3.44
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-O-ethyl 5-O-methyl 5-methyl-1-phenyl-4H-pyrazole-3,5-dicarboxylate
CID 353275
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
ethyl 1-(2,4-dichlorophenyl)-5-ethoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
CID 14839832
ethyl 5-tert-butyl-1-(2,4-dichlorophenyl)-5-methoxy-4H-pyrazole-3-carboxylate
CID 14839833
ethyl 1-(2,4-dichlorophenyl)-5-methoxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
CID 14839835
CID 18402901
CID 18402901
ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate
CID 19390512

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 10937610) 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.
What is the InChIKey of diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is OPGCOAPTHCZZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,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 373.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 10937610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).