ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate

C20H19FN4O2S — CID 155811739

IUPACethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C20H19FN4O2S/c1-3-27-19(26)17-13(2)24-25(16-11-9-14(21)10-12-16)18(17)23-20(28)22-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,22,23,28)
InChIKeyWKHFHOGDYBZKLN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.31
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate (PubChem CID 155811739) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate
PubChem CID155811739
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Nameethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C20H19FN4O2S/c1-3-27-19(26)17-13(2)24-25(16-11-9-14(21)10-12-16)18(17)23-20(28)22-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,22,23,28)
InChIKeyWKHFHOGDYBZKLN-UHFFFAOYSA-N
XLogP4.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate (CID 155811739) is ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1NC(=S)Nc1ccccc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate?
The InChIKey is WKHFHOGDYBZKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-27-19(26)17-13(2)24-25(16-11-9-14(21)10-12-16)18(17)23-20(28)22-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H2,22,23,28).
What are the key properties of ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 155811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).