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

C19H24FN3O3S — CID 127026736

IUPAC3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C19H24FN3O3S/c20-15-7-5-14(6-8-15)16-13-17(23(22-16)11-9-18(24)25)19(26)21-10-3-1-2-4-12-27/h5-8,13,27H,1-4,9-12H2,(H,21,26)(H,24,25)
InChIKeyCVDREBBFPXFEOX-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.38
Rot. Bonds11

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

3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 127026736) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid
PubChem CID127026736
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C19H24FN3O3S/c20-15-7-5-14(6-8-15)16-13-17(23(22-16)11-9-18(24)25)19(26)21-10-3-1-2-4-12-27/h5-8,13,27H,1-4,9-12H2,(H,21,26)(H,24,25)
InChIKeyCVDREBBFPXFEOX-UHFFFAOYSA-N
XLogP3.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.38
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 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid (CID 127026736) is 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS.
What is the InChIKey of 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is CVDREBBFPXFEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c20-15-7-5-14(6-8-15)16-13-17(23(22-16)11-9-18(24)25)19(26)21-10-3-1-2-4-12-27/h5-8,13,27H,1-4,9-12H2,(H,21,26)(H,24,25).
What are the key properties of 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid?
3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 127026736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).