1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole

C20H14Cl4N4S — CID 156757006

IUPAC1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
SMILESCSc1nn(-c2ccc(C)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1
InChIInChI=1S/C20H14Cl4N4S/c1-11-3-4-12(9-15(11)22)28-18(13-5-6-14(21)17(24)16(13)23)19(20(26-28)29-2)27-8-7-25-10-27/h3-10H,1-2H3
InChIKeyJCSTWUREOMQCGC-UHFFFAOYSA-N
MW484.24 g/mol
LogP7.37
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole

1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole (PubChem CID 156757006) has the molecular formula C20H14Cl4N4S and a molecular weight of 484.24 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
PubChem CID156757006
Molecular FormulaC20H14Cl4N4S
Molecular Weight484.24 g/mol
Exact Mass481.97
IUPAC Name1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
SMILESCSc1nn(-c2ccc(C)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1
InChIInChI=1S/C20H14Cl4N4S/c1-11-3-4-12(9-15(11)22)28-18(13-5-6-14(21)17(24)16(13)23)19(20(26-28)29-2)27-8-7-25-10-27/h3-10H,1-2H3
InChIKeyJCSTWUREOMQCGC-UHFFFAOYSA-N
XLogP7.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.24
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole (CID 156757006) is 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole is CSc1nn(-c2ccc(C)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The InChIKey is JCSTWUREOMQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N4S/c1-11-3-4-12(9-15(11)22)28-18(13-5-6-14(21)17(24)16(13)23)19(20(26-28)29-2)27-8-7-25-10-27/h3-10H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole has a molecular weight of 484.24 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole is sourced from PubChem (CID 156757006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).