3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one

C11H10Cl2N2OS — CID 58453339

IUPAC3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl2N2OS/c1-15-9(5-11(16)14-15)6-17-10-3-7(12)2-8(13)4-10/h2-5H,6H2,1H3,(H,14,16)
InChIKeyLNMGYQVOXXEEDU-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.31
Rot. Bonds3

About 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one

3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 58453339) has the molecular formula C11H10Cl2N2OS and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
PubChem CID58453339
Molecular FormulaC11H10Cl2N2OS
Molecular Weight289.19 g/mol
Exact Mass287.99
IUPAC Name3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl2N2OS/c1-15-9(5-11(16)14-15)6-17-10-3-7(12)2-8(13)4-10/h2-5H,6H2,1H3,(H,14,16)
InChIKeyLNMGYQVOXXEEDU-UHFFFAOYSA-N
XLogP3.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one (CID 58453339) is 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1CSc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is LNMGYQVOXXEEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2OS/c1-15-9(5-11(16)14-15)6-17-10-3-7(12)2-8(13)4-10/h2-5H,6H2,1H3,(H,14,16).
What are the key properties of 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one has a molecular weight of 289.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 58453339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).