2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid

C18H22FN3O3S — CID 127026742

IUPAC2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)16-11-15(21-22(16)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24)
InChIKeyJTTSWLMVDZLXNK-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.99
Rot. Bonds10

About 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid

2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid (PubChem CID 127026742) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
PubChem CID127026742
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)16-11-15(21-22(16)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24)
InChIKeyJTTSWLMVDZLXNK-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.99
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 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid (CID 127026742) is 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The InChIKey is JTTSWLMVDZLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)16-11-15(21-22(16)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24).
What are the key properties of 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 127026742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).