ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate

C16H18Cl2N2O5 — CID 19390512

IUPACethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)C(CC)C(OC(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O5/c1-4-10-13(25-15(22)23)19-20(16(10,3)14(21)24-5-2)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,22,23)
InChIKeyOALMTBUSYVFCNR-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.17
Rot. Bonds4

About ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate

ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate (PubChem CID 19390512) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate
PubChem CID19390512
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Nameethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)C(CC)C(OC(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O5/c1-4-10-13(25-15(22)23)19-20(16(10,3)14(21)24-5-2)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,22,23)
InChIKeyOALMTBUSYVFCNR-UHFFFAOYSA-N
XLogP4.17
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate (CID 19390512) is ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1(C)C(CC)C(OC(=O)O)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate?
The InChIKey is OALMTBUSYVFCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c1-4-10-13(25-15(22)23)19-20(16(10,3)14(21)24-5-2)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,22,23).
What are the key properties of ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate?
ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carboxyoxy-2-(2,4-dichlorophenyl)-4-ethyl-3-methyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 19390512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).