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

C17H22FN3OS — CID 127028631

IUPAC3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C17H22FN3OS/c1-21-16(17(22)19-10-4-2-3-5-11-23)12-15(20-21)13-6-8-14(18)9-7-13/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22)
InChIKeyHTZQTRGRGUVZBJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.45
Rot. Bonds8

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

3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (PubChem CID 127028631) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
PubChem CID127028631
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C17H22FN3OS/c1-21-16(17(22)19-10-4-2-3-5-11-23)12-15(20-21)13-6-8-14(18)9-7-13/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22)
InChIKeyHTZQTRGRGUVZBJ-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 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide (CID 127028631) is 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
The InChIKey is HTZQTRGRGUVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-21-16(17(22)19-10-4-2-3-5-11-23)12-15(20-21)13-6-8-14(18)9-7-13/h6-9,12,23H,2-5,10-11H2,1H3,(H,19,22).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-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 3-(4-fluorophenyl)-1-methyl-N-(6-sulfanylhexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 127028631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).