6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one

C20H22FN5O4S — CID 56531983

IUPAC6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN5O4S/c1-13-17(14(2)26-18(22-13)12-19(27)23-26)11-20(28)24-6-8-25(9-7-24)31(29,30)16-5-3-4-15(21)10-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,27)
InChIKeyOERLUGFEZQVUAB-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.85
Rot. Bonds4

About 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one

6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 56531983) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID56531983
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN5O4S/c1-13-17(14(2)26-18(22-13)12-19(27)23-26)11-20(28)24-6-8-25(9-7-24)31(29,30)16-5-3-4-15(21)10-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,27)
InChIKeyOERLUGFEZQVUAB-UHFFFAOYSA-N
XLogP0.85
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16254612
2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418774
2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418775
5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216081
2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216120
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 56531804
6-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 56532022
5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 56550164
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 56553255

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 56531983) is 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is OERLUGFEZQVUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-13-17(14(2)26-18(22-13)12-19(27)23-26)11-20(28)24-6-8-25(9-7-24)31(29,30)16-5-3-4-15(21)10-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,27).
What are the key properties of 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one?
6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 447.49 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 56531983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).