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

C15H16ClN3O3S — CID 135649318

IUPAC4-[(2-chlorophenyl)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/c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3S/c1-10-12(8-17-14-5-3-2-4-13(14)16)15(20)19(18-10)11-6-7-23(21,22)9-11/h2-5,8,11,18H,6-7,9H2,1H3/b17-8+
InChIKeyPLTLDZMSIBXPSL-CAOOACKPSA-N
MW353.83 g/mol
LogP2.25
Rot. Bonds3

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

4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135649318) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID135649318
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name4-[(2-chlorophenyl)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/c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3S/c1-10-12(8-17-14-5-3-2-4-13(14)16)15(20)19(18-10)11-6-7-23(21,22)9-11/h2-5,8,11,18H,6-7,9H2,1H3/b17-8+
InChIKeyPLTLDZMSIBXPSL-CAOOACKPSA-N
XLogP2.25
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 135649318) is 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)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/c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PLTLDZMSIBXPSL-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-10-12(8-17-14-5-3-2-4-13(14)16)15(20)19(18-10)11-6-7-23(21,22)9-11/h2-5,8,11,18H,6-7,9H2,1H3/b17-8+.
What are the key properties of 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 353.83 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135649318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).