N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide

C16H20FN3OS — CID 4876179

IUPACN-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCCC(C)n1nccc1NC(=O)C(C)Sc1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21)
InChIKeyODWDGFSQXALBDS-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.11
Rot. Bonds6

About N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide

N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 4876179) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide
PubChem CID4876179
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide
SMILESCCC(C)n1nccc1NC(=O)C(C)Sc1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21)
InChIKeyODWDGFSQXALBDS-UHFFFAOYSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide (CID 4876179) is N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide is CCC(C)n1nccc1NC(=O)C(C)Sc1ccccc1F.
What is the InChIKey of N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is ODWDGFSQXALBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-4-11(2)20-15(9-10-18-20)19-16(21)12(3)22-14-8-6-5-7-13(14)17/h5-12H,4H2,1-3H3,(H,19,21).
What are the key properties of N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide?
N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 321.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 4876179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).