5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C10H8Cl2N2OS — CID 53321922

IUPAC5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(Cl)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(4-9(8)12)16-5-6-3-10(15)14-13-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyYEVPMZXFGAPYTJ-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.30
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53321922) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53321922
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC Name5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(Cl)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(4-9(8)12)16-5-6-3-10(15)14-13-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyYEVPMZXFGAPYTJ-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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53321922) is 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccc(Cl)c(Cl)c2)[nH][nH]1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YEVPMZXFGAPYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(4-9(8)12)16-5-6-3-10(15)14-13-6/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(3,4-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-[(3,4-dichlorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53321922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).