[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C22H22N6OS — CID 71549911

IUPAC[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n(C)n1
InChIInChI=1S/C22H22N6OS/c1-14-13-18(26(3)25-14)21-24-23-20-15(2)27(10-11-28(20)21)22(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyXVHYCTRAHRTVIP-OAHLLOKOSA-N
MW418.53 g/mol
LogP3.93
Rot. Bonds3

About [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 71549911) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID71549911
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n(C)n1
InChIInChI=1S/C22H22N6OS/c1-14-13-18(26(3)25-14)21-24-23-20-15(2)27(10-11-28(20)21)22(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyXVHYCTRAHRTVIP-OAHLLOKOSA-N
XLogP3.93
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 71549911) is [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is Cc1cc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n(C)n1.
What is the InChIKey of [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is XVHYCTRAHRTVIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-13-18(26(3)25-14)21-24-23-20-15(2)27(10-11-28(20)21)22(29)17-8-6-16(7-9-17)19-5-4-12-30-19/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 418.53 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-(2,5-dimethylpyrazol-3-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 71549911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).