(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone

C18H13Cl4N3OS — CID 12050308

IUPAC(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
SMILESCNc1c(C(=O)c2ccccc2Cl)c(SC)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl4N3OS/c1-23-17-14(16(26)10-5-3-4-6-11(10)20)18(27-2)24-25(17)15-12(21)7-9(19)8-13(15)22/h3-8,23H,1-2H3
InChIKeyBVDBVQKHJYKRLQ-UHFFFAOYSA-N
MW461.20 g/mol
LogP6.48
Rot. Bonds5

About (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone

(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (PubChem CID 12050308) has the molecular formula C18H13Cl4N3OS and a molecular weight of 461.20 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
PubChem CID12050308
Molecular FormulaC18H13Cl4N3OS
Molecular Weight461.20 g/mol
Exact Mass458.95
IUPAC Name(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
SMILESCNc1c(C(=O)c2ccccc2Cl)c(SC)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl4N3OS/c1-23-17-14(16(26)10-5-3-4-6-11(10)20)18(27-2)24-25(17)15-12(21)7-9(19)8-13(15)22/h3-8,23H,1-2H3
InChIKeyBVDBVQKHJYKRLQ-UHFFFAOYSA-N
XLogP6.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (CID 12050308) is (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone is CNc1c(C(=O)c2ccccc2Cl)c(SC)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is BVDBVQKHJYKRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4N3OS/c1-23-17-14(16(26)10-5-3-4-6-11(10)20)18(27-2)24-25(17)15-12(21)7-9(19)8-13(15)22/h3-8,23H,1-2H3.
What are the key properties of (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 461.20 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 12050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).