ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate

C17H21N7O2S — CID 3462894

IUPACethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H21N7O2S/c1-2-26-16(25)8-5-9-18-17(27)20-13-10-19-23(11-13)12-24-15-7-4-3-6-14(15)21-22-24/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H2,18,20,27)
InChIKeyFDHFXFMWONGSPM-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.76
Rot. Bonds8

About ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate

ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate (PubChem CID 3462894) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
PubChem CID3462894
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Nameethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H21N7O2S/c1-2-26-16(25)8-5-9-18-17(27)20-13-10-19-23(11-13)12-24-15-7-4-3-6-14(15)21-22-24/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H2,18,20,27)
InChIKeyFDHFXFMWONGSPM-UHFFFAOYSA-N
XLogP1.76
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate 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 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate (CID 3462894) is ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate is CCOC(=O)CCCNC(=S)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The InChIKey is FDHFXFMWONGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-2-26-16(25)8-5-9-18-17(27)20-13-10-19-23(11-13)12-24-15-7-4-3-6-14(15)21-22-24/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H2,18,20,27).
What are the key properties of ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate has a molecular weight of 387.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate is sourced from PubChem (CID 3462894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).