3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

C18H24FN3O2S — CID 127027979

IUPAC3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCO
InChIInChI=1S/C18H24FN3O2S/c19-15-7-5-14(6-8-15)16-13-17(22(21-16)10-11-23)18(24)20-9-3-1-2-4-12-25/h5-8,13,23,25H,1-4,9-12H2,(H,20,24)
InChIKeyJKXHJBGAFQJBFO-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.90
Rot. Bonds10

About 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (PubChem CID 127027979) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
PubChem CID127027979
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCO
InChIInChI=1S/C18H24FN3O2S/c19-15-7-5-14(6-8-15)16-13-17(22(21-16)10-11-23)18(24)20-9-3-1-2-4-12-25/h5-8,13,23,25H,1-4,9-12H2,(H,20,24)
InChIKeyJKXHJBGAFQJBFO-UHFFFAOYSA-N
XLogP2.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.90
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-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
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)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127028295
5-N-(1-hydroxypropan-2-yl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418047
5-N-ethyl-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418177
5-N-(2-hydroxyethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418230

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (CID 127027979) is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCO.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The InChIKey is JKXHJBGAFQJBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c19-15-7-5-14(6-8-15)16-13-17(22(21-16)10-11-23)18(24)20-9-3-1-2-4-12-25/h5-8,13,23,25H,1-4,9-12H2,(H,20,24).
What are the key properties of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide has a molecular weight of 365.47 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 127027979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).