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

C17H22N4O2S — CID 127029269

IUPACS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-13(22)24-11-5-3-2-4-8-19-17(23)16-12-15(20-21-16)14-6-9-18-10-7-14/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,19,23)(H,20,21)
InChIKeyHKZMALLSZQIZBC-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.04
Rot. Bonds9

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

S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate (PubChem CID 127029269) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
PubChem CID127029269
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-13(22)24-11-5-3-2-4-8-19-17(23)16-12-15(20-21-16)14-6-9-18-10-7-14/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,19,23)(H,20,21)
InChIKeyHKZMALLSZQIZBC-UHFFFAOYSA-N
XLogP3.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.04
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] ethanethioate?
The IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate (CID 127029269) is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
The canonical SMILES for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate is CC(=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] ethanethioate?
The InChIKey is HKZMALLSZQIZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13(22)24-11-5-3-2-4-8-19-17(23)16-12-15(20-21-16)14-6-9-18-10-7-14/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,19,23)(H,20,21).
What are the key properties of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate has a molecular weight of 346.46 g/mol, XLogP of 3.04, 9 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] ethanethioate is sourced from PubChem (CID 127029269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).