2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C21H24N4O3S — CID 50804241

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2cnn3c(SCC(=O)N4CCCC4)cc(C)nc23)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-14-10-20(29-13-19(26)24-8-4-5-9-24)25-21(23-14)16(12-22-25)15-6-7-17(27-2)18(11-15)28-3/h6-7,10-12H,4-5,8-9,13H2,1-3H3
InChIKeyBMNZMTYUOCBUKA-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.44
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 50804241) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID50804241
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2cnn3c(SCC(=O)N4CCCC4)cc(C)nc23)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-14-10-20(29-13-19(26)24-8-4-5-9-24)25-21(23-14)16(12-22-25)15-6-7-17(27-2)18(11-15)28-3/h6-7,10-12H,4-5,8-9,13H2,1-3H3
InChIKeyBMNZMTYUOCBUKA-UHFFFAOYSA-N
XLogP3.44
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 5310469
N-[(2R)-butan-2-yl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 92893191
N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804537
[3-(3,4-dimethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 43865320
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771695
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 50804241) is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(-c2cnn3c(SCC(=O)N4CCCC4)cc(C)nc23)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is BMNZMTYUOCBUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-10-20(29-13-19(26)24-8-4-5-9-24)25-21(23-14)16(12-22-25)15-6-7-17(27-2)18(11-15)28-3/h6-7,10-12H,4-5,8-9,13H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 412.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 50804241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).