ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate

C22H21BrCl4N6O5 — CID 158083250

IUPACethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ncc(Cl)cc1Cl.CCOC(=O)C1CC(Br)=NN1c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H10BrCl2N3O2.C11H11Cl2N3O3/c1-2-19-11(18)8-4-9(12)16-17(8)10-7(14)3-6(13)5-15-10;1-2-19-11(18)8-4-9(17)15-16(8)10-7(13)3-6(12)5-14-10/h3,5,8H,2,4H2,1H3;3,5,8H,2,4H2,1H3,(H,15,17)
InChIKeyFNFADSGRIGMLMB-UHFFFAOYSA-N
MW671.16 g/mol
LogP4.80
Rot. Bonds6

About ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate

ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate (PubChem CID 158083250) has the molecular formula C22H21BrCl4N6O5 and a molecular weight of 671.16 g/mol. Its IUPAC name is ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
PubChem CID158083250
Molecular FormulaC22H21BrCl4N6O5
Molecular Weight671.16 g/mol
Exact Mass667.95
IUPAC Nameethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ncc(Cl)cc1Cl.CCOC(=O)C1CC(Br)=NN1c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H10BrCl2N3O2.C11H11Cl2N3O3/c1-2-19-11(18)8-4-9(12)16-17(8)10-7(14)3-6(13)5-15-10;1-2-19-11(18)8-4-9(17)15-16(8)10-7(13)3-6(12)5-14-10/h3,5,8H,2,4H2,1H3;3,5,8H,2,4H2,1H3,(H,15,17)
InChIKeyFNFADSGRIGMLMB-UHFFFAOYSA-N
XLogP4.80
TPSA126.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.16
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate (CID 158083250) is ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate is CCOC(=O)C1CC(=O)NN1c1ncc(Cl)cc1Cl.CCOC(=O)C1CC(Br)=NN1c1ncc(Cl)cc1Cl.
What is the InChIKey of ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The InChIKey is FNFADSGRIGMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O2.C11H11Cl2N3O3/c1-2-19-11(18)8-4-9(12)16-17(8)10-7(14)3-6(13)5-15-10;1-2-19-11(18)8-4-9(17)15-16(8)10-7(13)3-6(12)5-14-10/h3,5,8H,2,4H2,1H3;3,5,8H,2,4H2,1H3,(H,15,17).
What are the key properties of ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate has a molecular weight of 671.16 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(3,5-dichloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate;ethyl 2-(3,5-dichloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate is sourced from PubChem (CID 158083250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).