5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide

C19H26FN3O2S — CID 127027069

IUPAC5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1
InChIInChI=1S/C19H26FN3O2S/c20-16-8-6-15(7-9-16)18-14-17(22-23(18)11-5-12-24)19(25)21-10-3-1-2-4-13-26/h6-9,14,24,26H,1-5,10-13H2,(H,21,25)
InChIKeyNWWXWOFPOPUGQK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.29
Rot. Bonds11

About 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide

5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (PubChem CID 127027069) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
PubChem CID127027069
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1
InChIInChI=1S/C19H26FN3O2S/c20-16-8-6-15(7-9-16)18-14-17(22-23(18)11-5-12-24)19(25)21-10-3-1-2-4-13-26/h6-9,14,24,26H,1-5,10-13H2,(H,21,25)
InChIKeyNWWXWOFPOPUGQK-UHFFFAOYSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (CID 127027069) is 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The InChIKey is NWWXWOFPOPUGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c20-16-8-6-15(7-9-16)18-14-17(22-23(18)11-5-12-24)19(25)21-10-3-1-2-4-13-26/h6-9,14,24,26H,1-5,10-13H2,(H,21,25).
What are the key properties of 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is sourced from PubChem (CID 127027069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).