5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole

C22H20N4O2S — CID 156757044

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole
SMILESCSc1nn(-c2ccccc2C)c(-c2ccc3c(c2)OCCO3)c1-n1ccnc1
InChIInChI=1S/C22H20N4O2S/c1-15-5-3-4-6-17(15)26-20(16-7-8-18-19(13-16)28-12-11-27-18)21(22(24-26)29-2)25-10-9-23-14-25/h3-10,13-14H,11-12H2,1-2H3
InChIKeyYXASBEJNAWAXMU-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.53
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole (PubChem CID 156757044) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole
PubChem CID156757044
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole
SMILESCSc1nn(-c2ccccc2C)c(-c2ccc3c(c2)OCCO3)c1-n1ccnc1
InChIInChI=1S/C22H20N4O2S/c1-15-5-3-4-6-17(15)26-20(16-7-8-18-19(13-16)28-12-11-27-18)21(22(24-26)29-2)25-10-9-23-14-25/h3-10,13-14H,11-12H2,1-2H3
InChIKeyYXASBEJNAWAXMU-UHFFFAOYSA-N
XLogP4.53
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole (CID 156757044) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole is CSc1nn(-c2ccccc2C)c(-c2ccc3c(c2)OCCO3)c1-n1ccnc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole?
The InChIKey is YXASBEJNAWAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-5-3-4-6-17(15)26-20(16-7-8-18-19(13-16)28-12-11-27-18)21(22(24-26)29-2)25-10-9-23-14-25/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole has a molecular weight of 404.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-1-(2-methylphenyl)-3-methylsulfanylpyrazole is sourced from PubChem (CID 156757044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).