S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate

C33H52N4O2S — CID 127024889

IUPACS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C33H52N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32(38)40-27-20-17-16-19-24-35-33(39)31-28-30(36-37-31)29-22-25-34-26-23-29/h9-10,22-23,25-26,28H,2-8,11-21,24,27H2,1H3,(H,35,39)(H,36,37)/b10-9-
InChIKeyMMRZASLWBSWGHB-KTKRTIGZSA-N
MW568.87 g/mol
LogP9.06
Rot. Bonds24

About S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate

S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate (PubChem CID 127024889) has the molecular formula C33H52N4O2S and a molecular weight of 568.87 g/mol. Its IUPAC name is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate.

Molecular Properties

Compound NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate
PubChem CID127024889
Molecular FormulaC33H52N4O2S
Molecular Weight568.87 g/mol
Exact Mass568.38
IUPAC NameS-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C33H52N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32(38)40-27-20-17-16-19-24-35-33(39)31-28-30(36-37-31)29-22-25-34-26-23-29/h9-10,22-23,25-26,28H,2-8,11-21,24,27H2,1H3,(H,35,39)(H,36,37)/b10-9-
InChIKeyMMRZASLWBSWGHB-KTKRTIGZSA-N
XLogP9.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] (Z)-octadec-9-enethioate?
The IUPAC name of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate (CID 127024889) is S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate.
What is the SMILES notation for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate?
The canonical SMILES for S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate is CCCCCCCC/C=C\CCCCCCCC(=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] (Z)-octadec-9-enethioate?
The InChIKey is MMRZASLWBSWGHB-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H52N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-32(38)40-27-20-17-16-19-24-35-33(39)31-28-30(36-37-31)29-22-25-34-26-23-29/h9-10,22-23,25-26,28H,2-8,11-21,24,27H2,1H3,(H,35,39)(H,36,37)/b10-9-.
What are the key properties of S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate?
S-[6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexyl] (Z)-octadec-9-enethioate has a molecular weight of 568.87 g/mol, XLogP of 9.06, 24 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] (Z)-octadec-9-enethioate is sourced from PubChem (CID 127024889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).