1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone

C17H12Cl2N2OS — CID 2745127

IUPAC1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCC(=O)n1ncc(Sc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2OS/c1-11(22)21-17(12-2-4-13(18)5-3-12)16(10-20-21)23-15-8-6-14(19)7-9-15/h2-10H,1H3
InChIKeyGZSAWAYIUUNTKB-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.67
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone

1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone (PubChem CID 2745127) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone
PubChem CID2745127
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCC(=O)n1ncc(Sc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2OS/c1-11(22)21-17(12-2-4-13(18)5-3-12)16(10-20-21)23-15-8-6-14(19)7-9-15/h2-10H,1H3
InChIKeyGZSAWAYIUUNTKB-UHFFFAOYSA-N
XLogP5.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone (CID 2745127) is 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone is CC(=O)n1ncc(Sc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone?
The InChIKey is GZSAWAYIUUNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c1-11(22)21-17(12-2-4-13(18)5-3-12)16(10-20-21)23-15-8-6-14(19)7-9-15/h2-10H,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone?
1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone has a molecular weight of 363.27 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrazol-1-yl]ethanone is sourced from PubChem (CID 2745127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).