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

C20H28FN3O2S — CID 127026739

IUPAC3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCCO
InChIInChI=1S/C20H28FN3O2S/c21-17-9-7-16(8-10-17)18-15-19(24(23-18)12-4-5-13-25)20(26)22-11-3-1-2-6-14-27/h7-10,15,25,27H,1-6,11-14H2,(H,22,26)
InChIKeyRQNKLRPNWLIDAS-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.68
Rot. Bonds12

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

3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (PubChem CID 127026739) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
PubChem CID127026739
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC Name3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCCO
InChIInChI=1S/C20H28FN3O2S/c21-17-9-7-16(8-10-17)18-15-19(24(23-18)12-4-5-13-25)20(26)22-11-3-1-2-6-14-27/h7-10,15,25,27H,1-6,11-14H2,(H,22,26)
InChIKeyRQNKLRPNWLIDAS-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.68
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-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (CID 127026739) is 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCCO.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The InChIKey is RQNKLRPNWLIDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c21-17-9-7-16(8-10-17)18-15-19(24(23-18)12-4-5-13-25)20(26)22-11-3-1-2-6-14-27/h7-10,15,25,27H,1-6,11-14H2,(H,22,26).
What are the key properties of 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 127026739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).