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

C17H22FN3OS — CID 127026740

IUPAC5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-21-16(13-6-8-14(18)9-7-13)12-15(20-21)17(22)19-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22)
InChIKeyRMWSMHPVQXEKJV-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.45
Rot. Bonds8

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

5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (PubChem CID 127026740) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
PubChem CID127026740
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-21-16(13-6-8-14(18)9-7-13)12-15(20-21)17(22)19-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22)
InChIKeyRMWSMHPVQXEKJV-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide (CID 127026740) is 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
The InChIKey is RMWSMHPVQXEKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-21-16(13-6-8-14(18)9-7-13)12-15(20-21)17(22)19-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22).
What are the key properties of 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide?
5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-3-carboxamide is sourced from PubChem (CID 127026740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).