S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate

C18H24N4O2S — CID 127029270

IUPACS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate
SMILESCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C18H24N4O2S/c1-2-17(23)25-12-6-4-3-5-9-20-18(24)16-13-15(21-22-16)14-7-10-19-11-8-14/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyHGYGBTOOXZZVLD-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.43
Rot. Bonds10

About S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate

S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate (PubChem CID 127029270) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate
PubChem CID127029270
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate
SMILESCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C18H24N4O2S/c1-2-17(23)25-12-6-4-3-5-9-20-18(24)16-13-15(21-22-16)14-7-10-19-11-8-14/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyHGYGBTOOXZZVLD-UHFFFAOYSA-N
XLogP3.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
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'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
3-Ethyl-4-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872295
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
US10022354, Example 5
CID 121279569
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 71
CID 121279677
US10022354, Example 45
CID 121279684
3-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6871425

Frequently Asked Questions

What is the IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate?
The IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate (CID 127029270) is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate.
What is the SMILES notation for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate?
The canonical SMILES for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate is CCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate?
The InChIKey is HGYGBTOOXZZVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-17(23)25-12-6-4-3-5-9-20-18(24)16-13-15(21-22-16)14-7-10-19-11-8-14/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,20,24)(H,21,22).
What are the key properties of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate?
S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate has a molecular weight of 360.48 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] propanethioate is sourced from PubChem (CID 127029270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).