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

C16H20FN3OS — CID 127028295

IUPAC3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H20FN3OS/c17-13-7-5-12(6-8-13)14-11-15(20-19-14)16(21)18-9-3-1-2-4-10-22/h5-8,11,22H,1-4,9-10H2,(H,18,21)(H,19,20)
InChIKeyAPJUZAGRSMLTLK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.44
Rot. Bonds8

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

3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127028295) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127028295
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H20FN3OS/c17-13-7-5-12(6-8-13)14-11-15(20-19-14)16(21)18-9-3-1-2-4-10-22/h5-8,11,22H,1-4,9-10H2,(H,18,21)(H,19,20)
InChIKeyAPJUZAGRSMLTLK-UHFFFAOYSA-N
XLogP3.44
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
US10022354, Example 183
CID 121279732
3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 145970598
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
3-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026738
3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026739
3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027017
5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
CID 127027021
5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
CID 127027069
5-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
CID 127027070
3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027677

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127028295) is 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is APJUZAGRSMLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c17-13-7-5-12(6-8-13)14-11-15(20-19-14)16(21)18-9-3-1-2-4-10-22/h5-8,11,22H,1-4,9-10H2,(H,18,21)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127028295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).