ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate

C17H20N4O4S — CID 134092330

IUPACethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(NC(=S)NC(=O)OCC)cc1-c1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-3-24-15(22)11-21-13(12-8-6-5-7-9-12)10-14(20-21)18-16(26)19-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H2,18,19,20,23,26)
InChIKeyMFZYJYHFKIXCPH-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate

ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate (PubChem CID 134092330) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
PubChem CID134092330
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nameethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(NC(=S)NC(=O)OCC)cc1-c1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-3-24-15(22)11-21-13(12-8-6-5-7-9-12)10-14(20-21)18-16(26)19-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H2,18,19,20,23,26)
InChIKeyMFZYJYHFKIXCPH-UHFFFAOYSA-N
XLogP2.56
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate (CID 134092330) is ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(NC(=S)NC(=O)OCC)cc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate?
The InChIKey is MFZYJYHFKIXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-24-15(22)11-21-13(12-8-6-5-7-9-12)10-14(20-21)18-16(26)19-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H2,18,19,20,23,26).
What are the key properties of ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate?
ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate has a molecular weight of 376.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate is sourced from PubChem (CID 134092330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).