2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone

C21H17N3OS — CID 3783132

IUPAC2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C21H17N3OS/c1-15-12-20(26-14-19(25)17-10-6-3-7-11-17)24-21(23-15)18(13-22-24)16-8-4-2-5-9-16/h2-13H,14H2,1H3
InChIKeyDQASJNKQROFLIM-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.68
Rot. Bonds5

About 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone

2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone (PubChem CID 3783132) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone
PubChem CID3783132
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C21H17N3OS/c1-15-12-20(26-14-19(25)17-10-6-3-7-11-17)24-21(23-15)18(13-22-24)16-8-4-2-5-9-16/h2-13H,14H2,1H3
InChIKeyDQASJNKQROFLIM-UHFFFAOYSA-N
XLogP4.68
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone (CID 3783132) is 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone is Cc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1.
What is the InChIKey of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone?
The InChIKey is DQASJNKQROFLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-15-12-20(26-14-19(25)17-10-6-3-7-11-17)24-21(23-15)18(13-22-24)16-8-4-2-5-9-16/h2-13H,14H2,1H3.
What are the key properties of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone?
2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone has a molecular weight of 359.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 3783132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).