S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate

C19H26N4O2S — CID 127024888

IUPACS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c1-14(2)19(25)26-12-6-4-3-5-9-21-18(24)17-13-16(22-23-17)15-7-10-20-11-8-15/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZJWBYDAXBQJMLL-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.68
Rot. Bonds10

About S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate

S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate (PubChem CID 127024888) 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] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate
PubChem CID127024888
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H26N4O2S/c1-14(2)19(25)26-12-6-4-3-5-9-21-18(24)17-13-16(22-23-17)15-7-10-20-11-8-15/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZJWBYDAXBQJMLL-UHFFFAOYSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate?
The IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate (CID 127024888) is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate.
What is the SMILES notation for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate?
The canonical SMILES for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate is CC(C)C(=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] 2-methylpropanethioate?
The InChIKey is ZJWBYDAXBQJMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14(2)19(25)26-12-6-4-3-5-9-21-18(24)17-13-16(22-23-17)15-7-10-20-11-8-15/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate?
S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] 2-methylpropanethioate has a molecular weight of 374.51 g/mol, XLogP of 3.68, 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] 2-methylpropanethioate is sourced from PubChem (CID 127024888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).