S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

C15H17Cl2N3O2S — CID 23118744

IUPACS-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESCCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C15H17Cl2N3O2S/c1-4-23-15(22)20-13(18)12(14(21)19(20)8(2)3)11-9(16)6-5-7-10(11)17/h5-8H,4,18H2,1-3H3
InChIKeyRXPUFPXPXUXYLE-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.51
Rot. Bonds3

About S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (PubChem CID 23118744) has the molecular formula C15H17Cl2N3O2S and a molecular weight of 374.29 g/mol. Its IUPAC name is S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
PubChem CID23118744
Molecular FormulaC15H17Cl2N3O2S
Molecular Weight374.29 g/mol
Exact Mass373.04
IUPAC NameS-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESCCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C15H17Cl2N3O2S/c1-4-23-15(22)20-13(18)12(14(21)19(20)8(2)3)11-9(16)6-5-7-10(11)17/h5-8H,4,18H2,1-3H3
InChIKeyRXPUFPXPXUXYLE-UHFFFAOYSA-N
XLogP4.51
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The IUPAC name of S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (CID 23118744) is S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.
What is the SMILES notation for S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The canonical SMILES for S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is CCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C.
What is the InChIKey of S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The InChIKey is RXPUFPXPXUXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2S/c1-4-23-15(22)20-13(18)12(14(21)19(20)8(2)3)11-9(16)6-5-7-10(11)17/h5-8H,4,18H2,1-3H3.
What are the key properties of S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate has a molecular weight of 374.29 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is sourced from PubChem (CID 23118744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).