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

C15H15Cl2N3O3S — CID 135649322

IUPAC4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-3-2-10(16)6-13(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+
InChIKeyNKNFMAIZDQDBFY-CNHKJKLMSA-N
MW388.28 g/mol
LogP2.90
Rot. Bonds3

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

4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135649322) has the molecular formula C15H15Cl2N3O3S and a molecular weight of 388.28 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID135649322
Molecular FormulaC15H15Cl2N3O3S
Molecular Weight388.28 g/mol
Exact Mass387.02
IUPAC Name4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-3-2-10(16)6-13(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+
InChIKeyNKNFMAIZDQDBFY-CNHKJKLMSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 135649322) is 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is NKNFMAIZDQDBFY-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3S/c1-9-12(7-18-14-3-2-10(16)6-13(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+.
What are the key properties of 4-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(2,4-dichlorophenyl)iminomethyl]-2-(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-[(2,4-dichlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135649322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).