5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C10H9ClN2OS — CID 53323265

IUPAC5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccc2Cl)[nH][nH]1
InChIInChI=1S/C10H9ClN2OS/c11-8-3-1-2-4-9(8)15-6-7-5-10(14)13-12-7/h1-5H,6H2,(H2,12,13,14)
InChIKeyCKQIRMCBZDRTNW-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.65
Rot. Bonds3

About 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53323265) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53323265
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccc2Cl)[nH][nH]1
InChIInChI=1S/C10H9ClN2OS/c11-8-3-1-2-4-9(8)15-6-7-5-10(14)13-12-7/h1-5H,6H2,(H2,12,13,14)
InChIKeyCKQIRMCBZDRTNW-UHFFFAOYSA-N
XLogP2.65
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53323265) is 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccccc2Cl)[nH][nH]1.
What is the InChIKey of 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CKQIRMCBZDRTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-8-3-1-2-4-9(8)15-6-7-5-10(14)13-12-7/h1-5H,6H2,(H2,12,13,14).
What are the key properties of 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 240.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53323265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).