4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one

C15H15Cl2N3O3S — CID 135924784

IUPAC4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-6-10(16)2-3-13(14)17)15(21)20(19-9)11-4-5-24(22,23)8-11/h2-3,6-7,11,19H,4-5,8H2,1H3/b18-7+/t11-/m0/s1
InChIKeyHFEIQOLRHBYCCY-TUVHXFJTSA-N
MW388.28 g/mol
LogP2.90
Rot. Bonds3

About 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one

4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135924784) has the molecular formula C15H15Cl2N3O3S and a molecular weight of 388.28 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
PubChem CID135924784
Molecular FormulaC15H15Cl2N3O3S
Molecular Weight388.28 g/mol
Exact Mass387.02
IUPAC Name4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-6-10(16)2-3-13(14)17)15(21)20(19-9)11-4-5-24(22,23)8-11/h2-3,6-7,11,19H,4-5,8H2,1H3/b18-7+/t11-/m0/s1
InChIKeyHFEIQOLRHBYCCY-TUVHXFJTSA-N
XLogP2.90
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135653586
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933763
4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135932932
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 136879597
4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
CID 136790716
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
CID 136815507
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
CID 83805826

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (CID 135924784) is 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HFEIQOLRHBYCCY-TUVHXFJTSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-6-10(16)2-3-13(14)17)15(21)20(19-9)11-4-5-24(22,23)8-11/h2-3,6-7,11,19H,4-5,8H2,1H3/b18-7+/t11-/m0/s1.
What are the key properties of 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 388.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135924784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).