2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

C20H16BrN3S — CID 45498914

IUPAC2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESCc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C20H16BrN3S/c1-14-3-2-4-15(11-14)13-25-20-19-12-18(23-24(19)10-9-22-20)16-5-7-17(21)8-6-16/h2-12H,13H2,1H3
InChIKeyBEPSTXMQGJLVMS-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.76
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (PubChem CID 45498914) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
PubChem CID45498914
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC Name2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESCc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C20H16BrN3S/c1-14-3-2-4-15(11-14)13-25-20-19-12-18(23-24(19)10-9-22-20)16-5-7-17(21)8-6-16/h2-12H,13H2,1H3
InChIKeyBEPSTXMQGJLVMS-UHFFFAOYSA-N
XLogP5.76
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
CID 27372817
4-benzylsulfanyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine
CID 27372827
2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine
CID 45498910
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498350
2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 27372818
4-[(4-methylphenyl)methylsulfanyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 27373086
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53334154
N-(2,6-dimethylphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509335
N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334167
4-ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
2-(4-chlorophenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498876
4-[[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 45498771

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (CID 45498914) is 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is Cc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The InChIKey is BEPSTXMQGJLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3S/c1-14-3-2-4-15(11-14)13-25-20-19-12-18(23-24(19)10-9-22-20)16-5-7-17(21)8-6-16/h2-12H,13H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine has a molecular weight of 410.34 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 45498914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).