[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C20H23N5O3S — CID 55820590

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)cc1C
InChIInChI=1S/C20H23N5O3S/c1-14-5-6-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)20(26)18-16(3)22-25-8-4-7-21-19(18)25/h4-8,13H,9-12H2,1-3H3
InChIKeyAQHXWBCUPYLAOV-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.80
Rot. Bonds3

About [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 55820590) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID55820590
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)cc1C
InChIInChI=1S/C20H23N5O3S/c1-14-5-6-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)20(26)18-16(3)22-25-8-4-7-21-19(18)25/h4-8,13H,9-12H2,1-3H3
InChIKeyAQHXWBCUPYLAOV-UHFFFAOYSA-N
XLogP1.80
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55980091
1-[3-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55966550
(4-cyclopentylpiperazin-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 87045188
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87045018
(4-methylphenyl)-[1-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-4-yl]methanone
CID 86824640
2-(4-chlorophenoxy)-1-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
CID 55888174
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
(4-methylpiperidin-1-yl)-[1-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-4-yl]methanone
CID 86824146
2-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 87044984
(3R)-3-methyl-1-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124694636
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 55820590) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is AQHXWBCUPYLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-14-5-6-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)20(26)18-16(3)22-25-8-4-7-21-19(18)25/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 413.50 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 55820590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).