1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole

C17H18Cl2N4S — CID 19762665

IUPAC1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole
SMILESCCCCn1nc(-c2ccc(Cl)cc2Cl)c(-n2ccnc2)c1SC
InChIInChI=1S/C17H18Cl2N4S/c1-3-4-8-23-17(24-2)16(22-9-7-20-11-22)15(21-23)13-6-5-12(18)10-14(13)19/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyYFQFHEUIJDIAIC-UHFFFAOYSA-N
MW381.33 g/mol
LogP5.56
Rot. Bonds6

About 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole

1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole (PubChem CID 19762665) has the molecular formula C17H18Cl2N4S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole
PubChem CID19762665
Molecular FormulaC17H18Cl2N4S
Molecular Weight381.33 g/mol
Exact Mass380.06
IUPAC Name1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole
SMILESCCCCn1nc(-c2ccc(Cl)cc2Cl)c(-n2ccnc2)c1SC
InChIInChI=1S/C17H18Cl2N4S/c1-3-4-8-23-17(24-2)16(22-9-7-20-11-22)15(21-23)13-6-5-12(18)10-14(13)19/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyYFQFHEUIJDIAIC-UHFFFAOYSA-N
XLogP5.56
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole?
The IUPAC name of 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole (CID 19762665) is 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole.
What is the SMILES notation for 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole?
The canonical SMILES for 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole is CCCCn1nc(-c2ccc(Cl)cc2Cl)c(-n2ccnc2)c1SC.
What is the InChIKey of 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole?
The InChIKey is YFQFHEUIJDIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4S/c1-3-4-8-23-17(24-2)16(22-9-7-20-11-22)15(21-23)13-6-5-12(18)10-14(13)19/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole?
1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole has a molecular weight of 381.33 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-dichlorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole is sourced from PubChem (CID 19762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).