ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate

C16H19Cl2N3O3 — CID 139931714

IUPACethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate
SMILESCCOC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)(C)C
InChIInChI=1S/C16H19Cl2N3O3/c1-5-24-15(23)20-13(19)12(14(22)21(20)16(2,3)4)11-9(17)7-6-8-10(11)18/h6-8H,5,19H2,1-4H3
InChIKeyKWIMUKMPZUPJQD-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.97
Rot. Bonds2

About ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate

ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate (PubChem CID 139931714) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate
PubChem CID139931714
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Nameethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate
SMILESCCOC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)(C)C
InChIInChI=1S/C16H19Cl2N3O3/c1-5-24-15(23)20-13(19)12(14(22)21(20)16(2,3)4)11-9(17)7-6-8-10(11)18/h6-8H,5,19H2,1-4H3
InChIKeyKWIMUKMPZUPJQD-UHFFFAOYSA-N
XLogP3.97
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate?
The IUPAC name of ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate (CID 139931714) is ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate is CCOC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)(C)C.
What is the InChIKey of ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate?
The InChIKey is KWIMUKMPZUPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c1-5-24-15(23)20-13(19)12(14(22)21(20)16(2,3)4)11-9(17)7-6-8-10(11)18/h6-8H,5,19H2,1-4H3.
What are the key properties of ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate?
ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate has a molecular weight of 372.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-tert-butyl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carboxylate is sourced from PubChem (CID 139931714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).