methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate

C12H17F3N4O3S — CID 88726035

IUPACmethyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O3S/c1-22-10(20)4-2-3-6-18-7-5-9(17-18)19(23)11(21)16-8-12(13,14)15/h5,7,23H,2-4,6,8H2,1H3,(H,16,21)
InChIKeyLSOKISCNNPLGHB-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.15
Rot. Bonds7

About methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate

methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate (PubChem CID 88726035) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
PubChem CID88726035
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Namemethyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O3S/c1-22-10(20)4-2-3-6-18-7-5-9(17-18)19(23)11(21)16-8-12(13,14)15/h5,7,23H,2-4,6,8H2,1H3,(H,16,21)
InChIKeyLSOKISCNNPLGHB-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 70393794
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 70516588
Ethyl 3-hydroxy-5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
CID 88707253
5-[3-[Sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide
CID 88748329
5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoic acid
CID 177733927
5-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122102626
Ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate
CID 139018145
Methyl 5-[3-(2,2,2-trifluoroethylcarbamothioylamino)pyrazol-1-yl]pentanoate
CID 154477566
5-[(1-Methylpyrazol-3-yl)carbamoylamino]pentanoic acid
CID 64058939
4-Methyl-5-[(1-methylpyrazol-3-yl)carbamoylamino]pentanoic acid
CID 82689523
2-Methyl-5-[(1-methylpyrazol-3-yl)carbamoylamino]pentanoic acid
CID 113441207
5-[(1-Ethylpyrazol-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 114250948

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate (CID 88726035) is methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate is COC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1.
What is the InChIKey of methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
The InChIKey is LSOKISCNNPLGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-22-10(20)4-2-3-6-18-7-5-9(17-18)19(23)11(21)16-8-12(13,14)15/h5,7,23H,2-4,6,8H2,1H3,(H,16,21).
What are the key properties of methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate?
methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate has a molecular weight of 354.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 88726035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).