methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate

C12H17F3N4O2S — CID 154477566

IUPACmethyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2S/c1-21-10(20)4-2-3-6-19-7-5-9(18-19)17-11(22)16-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H2,16,17,18,22)
InChIKeyDTHLUWCTCULGMH-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.08
Rot. Bonds7

About methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate

methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate (PubChem CID 154477566) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
PubChem CID154477566
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Namemethyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2S/c1-21-10(20)4-2-3-6-19-7-5-9(18-19)17-11(22)16-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H2,16,17,18,22)
InChIKeyDTHLUWCTCULGMH-UHFFFAOYSA-N
XLogP2.08
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate (CID 154477566) is methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate is COC(=O)CCCCn1ccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
The InChIKey is DTHLUWCTCULGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-21-10(20)4-2-3-6-19-7-5-9(18-19)17-11(22)16-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H2,16,17,18,22).
What are the key properties of methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate?
methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate has a molecular weight of 338.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 154477566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).