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

C10H8Cl2N2OS — CID 50993705

IUPAC5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H8Cl2N2OS/c11-6-1-7(12)3-9(2-6)16-5-8-4-10(15)14-13-8/h1-4H,5H2,(H2,13,14,15)
InChIKeyXEMDSKBGRCVJRI-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.30
Rot. Bonds3

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

5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 50993705) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID50993705
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC Name5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H8Cl2N2OS/c11-6-1-7(12)3-9(2-6)16-5-8-4-10(15)14-13-8/h1-4H,5H2,(H2,13,14,15)
InChIKeyXEMDSKBGRCVJRI-UHFFFAOYSA-N
XLogP3.30
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol
CID 3842739
5-[(2,6-Dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53324606
5-((4-Chlorophenylthio)methyl)-1H-pyrazol-3(2H)-one
CID 34363640
5-[(4-Chlorophenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
CID 46215255
5-[(3-Chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53316670
5-[(2,4-Dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53317976
5-[(3,4-Dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53321922
5-[(2-Chlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53323265
5-[(3,5-Dichlorophenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
CID 56945436
5-[(4-Chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one
CID 46215250
5-(Phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
CID 53320689
5-[(2-Chloro-4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 58453310

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 50993705) is 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2cc(Cl)cc(Cl)c2)[nH][nH]1.
What is the InChIKey of 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is XEMDSKBGRCVJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c11-6-1-7(12)3-9(2-6)16-5-8-4-10(15)14-13-8/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 275.16 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 50993705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).