S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate

C19H24FN3O2S — CID 127025541

IUPACS-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C19H24FN3O2S/c1-14(24)26-12-6-4-3-5-11-21-19(25)18-13-17(22-23(18)2)15-7-9-16(20)10-8-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,25)
InChIKeyGFEBTUQSIHJLIH-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.80
Rot. Bonds9

About S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate

S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate (PubChem CID 127025541) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
PubChem CID127025541
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC NameS-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C19H24FN3O2S/c1-14(24)26-12-6-4-3-5-11-21-19(25)18-13-17(22-23(18)2)15-7-9-16(20)10-8-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,25)
InChIKeyGFEBTUQSIHJLIH-UHFFFAOYSA-N
XLogP3.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
5-Fluoro-AB-PINACA
CID 91936927
N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
CID 135319024
Ab-chfupyca
CID 122213879
Dipeptidyl nitrile inhibitor, 26
CID 44224136
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
N-[4-(4-fluorobenzoyl)phenyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CID 985877
N-(4-fluorobenzyl)-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015293
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461

Frequently Asked Questions

What is the IUPAC name of S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate?
The IUPAC name of S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate (CID 127025541) is S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate?
The canonical SMILES for S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate is CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate?
The InChIKey is GFEBTUQSIHJLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-14(24)26-12-6-4-3-5-11-21-19(25)18-13-17(22-23(18)2)15-7-9-16(20)10-8-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,25).
What are the key properties of S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate?
S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate has a molecular weight of 377.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate is sourced from PubChem (CID 127025541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).