S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate

C20H19Cl2N3O3S — CID 19852547

IUPACS-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate
SMILESCSC(=O)COC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-20(28-11-17(26)29-2)12-25(19(27)23-16-9-7-15(22)8-10-16)24-18(20)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyGYHHVMMWDVIOIC-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.91
Rot. Bonds5

About S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate

S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate (PubChem CID 19852547) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate
PubChem CID19852547
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC NameS-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate
SMILESCSC(=O)COC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-20(28-11-17(26)29-2)12-25(19(27)23-16-9-7-15(22)8-10-16)24-18(20)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyGYHHVMMWDVIOIC-UHFFFAOYSA-N
XLogP4.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate?
The IUPAC name of S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate (CID 19852547) is S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate.
What is the SMILES notation for S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate?
The canonical SMILES for S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate is CSC(=O)COC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate?
The InChIKey is GYHHVMMWDVIOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-20(28-11-17(26)29-2)12-25(19(27)23-16-9-7-15(22)8-10-16)24-18(20)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,23,27).
What are the key properties of S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate?
S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate has a molecular weight of 452.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate is sourced from PubChem (CID 19852547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).