4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid

C20H26FN3O3S — CID 127027067

IUPAC4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3S/c21-16-9-7-15(8-10-16)18-14-17(23-24(18)12-5-6-19(25)26)20(27)22-11-3-1-2-4-13-28/h7-10,14,28H,1-6,11-13H2,(H,22,27)(H,25,26)
InChIKeyWXMZYYVZJWORTH-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.77
Rot. Bonds12

About 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid

4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid (PubChem CID 127027067) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid
PubChem CID127027067
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3S/c21-16-9-7-15(8-10-16)18-14-17(23-24(18)12-5-6-19(25)26)20(27)22-11-3-1-2-4-13-28/h7-10,14,28H,1-6,11-13H2,(H,22,27)(H,25,26)
InChIKeyWXMZYYVZJWORTH-UHFFFAOYSA-N
XLogP3.77
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.77
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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Related Compounds

Ab-chfupyca
CID 122213879
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
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
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127027979
3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127028295
N-((1-((4-Fluorophenyl)methyl)-1H-indazol-3-YL)carbonyl)-L-valine
CID 129532629
5F-3,5-Ab-pfuppyca
CID 125181307
S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
CID 127025541
2-[3-(4-Fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 127026735

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid (CID 127027067) is 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid is O=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid?
The InChIKey is WXMZYYVZJWORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c21-16-9-7-15(8-10-16)18-14-17(23-24(18)12-5-6-19(25)26)20(27)22-11-3-1-2-4-13-28/h7-10,14,28H,1-6,11-13H2,(H,22,27)(H,25,26).
What are the key properties of 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid?
4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 127027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).