(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one

C49H62N12O8S — CID 159124124

IUPAC(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C25H32N6O5S.C24H30N6O3/c1-16-13-27-31-15-20(28-25(24(16)31)36-17(2)19-12-23(32)26-14-19)18-5-6-21(22(11-18)35-3)29-7-9-30(10-8-29)37(4,33)34;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h5-6,11,13,15,17,19H,7-10,12,14H2,1-4H3,(H,26,32);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t17-,19-;16-,18-/m11/s1
InChIKeyKGBLTDNKCXHZAJ-NPAXESCISA-N
MW979.18 g/mol
LogP3.72
Rot. Bonds13

About (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 159124124) has the molecular formula C49H62N12O8S and a molecular weight of 979.18 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID159124124
Molecular FormulaC49H62N12O8S
Molecular Weight979.18 g/mol
Exact Mass978.45
IUPAC Name(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C25H32N6O5S.C24H30N6O3/c1-16-13-27-31-15-20(28-25(24(16)31)36-17(2)19-12-23(32)26-14-19)18-5-6-21(22(11-18)35-3)29-7-9-30(10-8-29)37(4,33)34;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h5-6,11,13,15,17,19H,7-10,12,14H2,1-4H3,(H,26,32);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t17-,19-;16-,18-/m11/s1
InChIKeyKGBLTDNKCXHZAJ-NPAXESCISA-N
XLogP3.72
TPSA211.39 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.18
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(R)-4-((R)-1-(6-(3-methoxy-4-(piperazin-1-yl)phenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yloxy)ethyl)pyrrolidin-2-one 2,2,2-trifluoroacetate
CID 117843751
[(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-2-oxopyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 117843752
4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 117843754
(R)-4-((R)-1-(6-(3-methoxy-4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrazin-4-yloxy)ethyl)pyrrolidin-2-one 2,2,2-trifluoroacetate
CID 117843901
[(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-2-oxopyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 117843902
4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 117843903
2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
CID 157336202
2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
CID 159885954
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842814
4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842815
(R)-1-((R)-1-(4-methoxyphenyl)ethyl)-4-((R)-1-(3-methyl-6-(4-morpholinophenyl)pyrazolo[1,5-a]pyrazin-4-yloxy)ethyl)pyrrolidin-2-one
CID 117842884
1-[(1R)-1-(4-methoxyphenyl)ethyl]-4-[(1R)-1-[3-methyl-6-(4-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842885

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (CID 159124124) is (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3ncc(C)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is KGBLTDNKCXHZAJ-NPAXESCISA-N. The full InChI is InChI=1S/C25H32N6O5S.C24H30N6O3/c1-16-13-27-31-15-20(28-25(24(16)31)36-17(2)19-12-23(32)26-14-19)18-5-6-21(22(11-18)35-3)29-7-9-30(10-8-29)37(4,33)34;1-15-12-27-30-14-19(28-24(23(15)30)33-16(2)18-11-22(31)26-13-18)17-4-5-20(21(10-17)32-3)29-8-6-25-7-9-29/h5-6,11,13,15,17,19H,7-10,12,14H2,1-4H3,(H,26,32);4-5,10,12,14,16,18,25H,6-9,11,13H2,1-3H3,(H,26,31)/t17-,19-;16-,18-/m11/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 979.18 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 159124124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).