2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide

C17H15N3OS — CID 50958751

IUPAC2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C17H15N3OS/c18-17(21)12-22-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20-11-1-10-19-20/h1-11H,12H2,(H2,18,21)
InChIKeyYZXAJFXVAUYBDR-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide

2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide (PubChem CID 50958751) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
PubChem CID50958751
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C17H15N3OS/c18-17(21)12-22-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20-11-1-10-19-20/h1-11H,12H2,(H2,18,21)
InChIKeyYZXAJFXVAUYBDR-UHFFFAOYSA-N
XLogP3.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide?
The IUPAC name of 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide (CID 50958751) is 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide?
The canonical SMILES for 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide is NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide?
The InChIKey is YZXAJFXVAUYBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-17(21)12-22-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20-11-1-10-19-20/h1-11H,12H2,(H2,18,21).
What are the key properties of 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide?
2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide has a molecular weight of 309.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 50958751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).