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

C47H58N12O8S — CID 159312166

IUPAC(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3nccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3nccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H30N6O5S.C23H28N6O3/c1-16(18-13-23(31)25-14-18)35-24-21-6-7-26-30(21)15-19(27-24)17-4-5-20(22(12-17)34-2)28-8-10-29(11-9-28)36(3,32)33;1-15(17-12-22(30)25-13-17)32-23-20-5-6-26-29(20)14-18(27-23)16-3-4-19(21(11-16)31-2)28-9-7-24-8-10-28/h4-7,12,15-16,18H,8-11,13-14H2,1-3H3,(H,25,31);3-6,11,14-15,17,24H,7-10,12-13H2,1-2H3,(H,25,30)/t16-,18-;15-,17-/m11/s1
InChIKeyLCRKIGOLIJUMPL-PPGWAGOMSA-N
MW951.12 g/mol
LogP3.11
Rot. Bonds13

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

(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 159312166) has the molecular formula C47H58N12O8S and a molecular weight of 951.12 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID159312166
Molecular FormulaC47H58N12O8S
Molecular Weight951.12 g/mol
Exact Mass950.42
IUPAC Name(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cn3nccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3nccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H30N6O5S.C23H28N6O3/c1-16(18-13-23(31)25-14-18)35-24-21-6-7-26-30(21)15-19(27-24)17-4-5-20(22(12-17)34-2)28-8-10-29(11-9-28)36(3,32)33;1-15(17-12-22(30)25-13-17)32-23-20-5-6-26-29(20)14-18(27-23)16-3-4-19(21(11-16)31-2)28-9-7-24-8-10-28/h4-7,12,15-16,18H,8-11,13-14H2,1-3H3,(H,25,31);3-6,11,14-15,17,24H,7-10,12-13H2,1-2H3,(H,25,30)/t16-,18-;15-,17-/m11/s1
InChIKeyLCRKIGOLIJUMPL-PPGWAGOMSA-N
XLogP3.11
TPSA211.39 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.12
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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

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Related Compounds

tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate
CID 123649724
(4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 158958010
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162323720
4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123475365
ethane;4-[1-(5-oxopyrrolidin-3-yl)ethoxy]-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 144786649
4-[1-[[5-[3-methoxy-4-[4-[methyl(dimethylidene)-λ6-sulfanyl]piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123665594
4-[1-[6-[4-(4-acetylpiperazin-1-yl)-3-methoxyphenyl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123899629
(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 158908071
4-[1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 76687132
4-[1-[6-(3,4-dimethoxyphenyl)-2-methyl-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123901063
(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
CID 157445580
4-[1-[6-(3,4-dimethoxyphenyl)-2,3-dimethylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123591299

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one (CID 159312166) is (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is COc1cc(-c2cn3nccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(-c2cn3nccc3c(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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is LCRKIGOLIJUMPL-PPGWAGOMSA-N. The full InChI is InChI=1S/C24H30N6O5S.C23H28N6O3/c1-16(18-13-23(31)25-14-18)35-24-21-6-7-26-30(21)15-19(27-24)17-4-5-20(22(12-17)34-2)28-8-10-29(11-9-28)36(3,32)33;1-15(17-12-22(30)25-13-17)32-23-20-5-6-26-29(20)14-18(27-23)16-3-4-19(21(11-16)31-2)28-9-7-24-8-10-28/h4-7,12,15-16,18H,8-11,13-14H2,1-3H3,(H,25,31);3-6,11,14-15,17,24H,7-10,12-13H2,1-2H3,(H,25,30)/t16-,18-;15-,17-/m11/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 951.12 g/mol, XLogP of 3.11, 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]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 159312166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).