1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C24H31N5O3S — CID 46634625

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4cc(C)nn4c3C)CC2)c(C)c1
InChIInChI=1S/C24H31N5O3S/c1-16-6-8-22(17(2)14-16)33(31,32)28-12-10-27(11-13-28)24(30)9-7-21-19(4)25-23-15-18(3)26-29(23)20(21)5/h6,8,14-15H,7,9-13H2,1-5H3
InChIKeyIELRYAIXVJILGV-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 46634625) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID46634625
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4cc(C)nn4c3C)CC2)c(C)c1
InChIInChI=1S/C24H31N5O3S/c1-16-6-8-22(17(2)14-16)33(31,32)28-12-10-27(11-13-28)24(30)9-7-21-19(4)25-23-15-18(3)26-29(23)20(21)5/h6,8,14-15H,7,9-13H2,1-5H3
InChIKeyIELRYAIXVJILGV-UHFFFAOYSA-N
XLogP2.74
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638640
2-methyl-2-phenyl-1-[4-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 38453977
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55660584
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33181815
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 154737866
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46579509
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 51327542
N-(2,4-dimethylphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 8776996
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55465695
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 38046949
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55755215
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 46634625) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4cc(C)nn4c3C)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is IELRYAIXVJILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16-6-8-22(17(2)14-16)33(31,32)28-12-10-27(11-13-28)24(30)9-7-21-19(4)25-23-15-18(3)26-29(23)20(21)5/h6,8,14-15H,7,9-13H2,1-5H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 469.61 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 46634625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).