6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine

C24H23N3S — CID 2023283

IUPAC6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESC=CCSc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C24H23N3S/c1-4-15-28-24-21(16-19-11-7-5-8-12-19)17(2)25-23-22(18(3)26-27(23)24)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3
InChIKeyDONBYCIXZOXZKQ-UHFFFAOYSA-N
MW385.54 g/mol
LogP5.88
Rot. Bonds6

About 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine

6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 2023283) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID2023283
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESC=CCSc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C24H23N3S/c1-4-15-28-24-21(16-19-11-7-5-8-12-19)17(2)25-23-22(18(3)26-27(23)24)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3
InChIKeyDONBYCIXZOXZKQ-UHFFFAOYSA-N
XLogP5.88
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3405171
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3264033
6-benzyl-2,5-dimethyl-3-phenyl-N-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3747470
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 3832879
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 4585397
6-benzyl-N-cyclopentyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3830101
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 7583080
6-benzyl-N-hexyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4639358
[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3706685
6-ethyl-2,5-dimethyl-3-phenyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 2035725
6-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 44822384
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine (CID 2023283) is 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine is C=CCSc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn12.
What is the InChIKey of 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is DONBYCIXZOXZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3S/c1-4-15-28-24-21(16-19-11-7-5-8-12-19)17(2)25-23-22(18(3)26-27(23)24)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3.
What are the key properties of 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine?
6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 385.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2023283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).