S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

C17H23N3O2S — CID 23118730

IUPACS-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESCCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C17H23N3O2S/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3
InChIKeyYURMJXCRYUFZFT-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.90
Rot. Bonds4

About S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 23118730) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
PubChem CID23118730
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameS-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESCCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C17H23N3O2S/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3
InChIKeyYURMJXCRYUFZFT-UHFFFAOYSA-N
XLogP3.90
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.90
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-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (CID 23118730) is S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC.
What is the InChIKey of S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is YURMJXCRYUFZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3.
What are the key properties of S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 333.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 23118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).