1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole

C22H21ClN4S — CID 13457333

IUPAC1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H21ClN4S/c23-19-5-2-18(3-6-19)4-9-22(16-26-15-13-24-17-26)28-21-10-7-20(8-11-21)27-14-1-12-25-27/h1-3,5-8,10-15,17,22H,4,9,16H2
InChIKeyOYNCAJYQCWZTBZ-UHFFFAOYSA-N
MW408.96 g/mol
LogP5.52
Rot. Bonds8

About 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole

1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole (PubChem CID 13457333) has the molecular formula C22H21ClN4S and a molecular weight of 408.96 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole
PubChem CID13457333
Molecular FormulaC22H21ClN4S
Molecular Weight408.96 g/mol
Exact Mass408.12
IUPAC Name1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H21ClN4S/c23-19-5-2-18(3-6-19)4-9-22(16-26-15-13-24-17-26)28-21-10-7-20(8-11-21)27-14-1-12-25-27/h1-3,5-8,10-15,17,22H,4,9,16H2
InChIKeyOYNCAJYQCWZTBZ-UHFFFAOYSA-N
XLogP5.52
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.96
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole (CID 13457333) is 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole is Clc1ccc(CCC(Cn2ccnc2)Sc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole?
The InChIKey is OYNCAJYQCWZTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4S/c23-19-5-2-18(3-6-19)4-9-22(16-26-15-13-24-17-26)28-21-10-7-20(8-11-21)27-14-1-12-25-27/h1-3,5-8,10-15,17,22H,4,9,16H2.
What are the key properties of 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole?
1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole has a molecular weight of 408.96 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylphenyl]pyrazole is sourced from PubChem (CID 13457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).