5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one

C10H9ClN2O2S — CID 46215250

IUPAC5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CS(=O)c2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C10H9ClN2O2S/c11-7-1-3-9(4-2-7)16(15)6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyJYNHBKMDMTUCGJ-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.66
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 46215250) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID46215250
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CS(=O)c2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C10H9ClN2O2S/c11-7-1-3-9(4-2-7)16(15)6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyJYNHBKMDMTUCGJ-UHFFFAOYSA-N
XLogP1.66
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.66
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
2-[(4-Chlorophenyl)sulfanyl]acetohydrazide
CID 734893
5-(((3,5-Dichlorophenyl)thio)methyl)-1H-pyrazol-3(2H)-one
CID 50993705
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
2-(4-Chlorobenzene-1-sulfonyl)acetohydrazide
CID 2819384

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one (CID 46215250) is 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CS(=O)c2ccc(Cl)cc2)[nH][nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is JYNHBKMDMTUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-7-1-3-9(4-2-7)16(15)6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14).
What are the key properties of 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 256.71 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfinylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 46215250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).