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

C19H26N4O2S — CID 127029271

IUPACS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate
SMILESCCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c1-2-7-18(24)26-13-6-4-3-5-10-21-19(25)17-14-16(22-23-17)15-8-11-20-12-9-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,21,25)(H,22,23)
InChIKeyFFGOOPSVOPLXMB-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.82
Rot. Bonds11

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

S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate (PubChem CID 127029271) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate
PubChem CID127029271
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate
SMILESCCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c1-2-7-18(24)26-13-6-4-3-5-10-21-19(25)17-14-16(22-23-17)15-8-11-20-12-9-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,21,25)(H,22,23)
InChIKeyFFGOOPSVOPLXMB-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.82
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] butanethioate?
The IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate (CID 127029271) is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate.
What is the SMILES notation for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate?
The canonical SMILES for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate is CCCC(=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] butanethioate?
The InChIKey is FFGOOPSVOPLXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-7-18(24)26-13-6-4-3-5-10-21-19(25)17-14-16(22-23-17)15-8-11-20-12-9-15/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,21,25)(H,22,23).
What are the key properties of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate?
S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] butanethioate has a molecular weight of 374.51 g/mol, XLogP of 3.82, 11 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] butanethioate is sourced from PubChem (CID 127029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).