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

C17H22N4O2S — CID 141446688

IUPACS-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-13(22)24-10-5-3-2-4-9-19-17(23)16-11-15(20-21-16)14-7-6-8-18-12-14/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,23)(H,20,21)
InChIKeySDSZINSFXMVJQW-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.04
Rot. Bonds9

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

S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate (PubChem CID 141446688) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
PubChem CID141446688
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameS-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-13(22)24-10-5-3-2-4-9-19-17(23)16-11-15(20-21-16)14-7-6-8-18-12-14/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,23)(H,20,21)
InChIKeySDSZINSFXMVJQW-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

3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19509334
N-[2-(4-bromophenyl)-2-hydroxyethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 171675382
N-(5-hydroxy-4-methylpentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 103862071
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 103767439
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
N-(2-methyl-4-pyridinyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 110676539
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295
methyl 3-pyridin-3-yl-1H-pyrazole-5-carboximidate
CID 137027827
3-(3-methoxyphenyl)-N-[3-(5-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19509808
N-(4-carbamoylphenyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 71828964
N-(3-bromophenyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 53087479

Frequently Asked Questions

What is the IUPAC name of S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
The IUPAC name of S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate (CID 141446688) is S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
The canonical SMILES for S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate is CC(=O)SCCCCCCNC(=O)c1cc(-c2cccnc2)n[nH]1.
What is the InChIKey of S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
The InChIKey is SDSZINSFXMVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13(22)24-10-5-3-2-4-9-19-17(23)16-11-15(20-21-16)14-7-6-8-18-12-14/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,23)(H,20,21).
What are the key properties of S-[6-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate?
S-[6-[(3-pyridin-3-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-3-yl-1H-pyrazole-5-carbonyl)amino]hexyl] ethanethioate is sourced from PubChem (CID 141446688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).