1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine

C20H18ClN3O2S — CID 3755770

IUPAC1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine
SMILESO=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18ClN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+
InChIKeySTVGUHIUFXFTNG-WSDLNYQXSA-N
MW399.90 g/mol
LogP3.80
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine

1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine (PubChem CID 3755770) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine
PubChem CID3755770
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine
SMILESO=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18ClN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+
InChIKeySTVGUHIUFXFTNG-WSDLNYQXSA-N
XLogP3.80
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.80
H-Bond Donors ≤ 50
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 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine (CID 3755770) is 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine is O=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine?
The InChIKey is STVGUHIUFXFTNG-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+.
What are the key properties of 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine?
1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine has a molecular weight of 399.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)methanimine is sourced from PubChem (CID 3755770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).