1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C122H131ClN36O16 — CID 163773521

IUPAC1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(-c4ncccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Cc4cncnc4)c3)CC2)n1
InChIInChI=1S/C22H24N6O2.C21H22N6O2.3C20H22N6O3.C19H19ClN6O3/c1-17(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-19-4-2-3-18(11-19)12-20-13-23-16-24-14-20;1-16(28)19-6-9-27(24-19)21(29)26-12-10-25(11-13-26)15-17-4-2-5-18(14-17)20-22-7-3-8-23-20;3*1-14-3-4-16(17(11-14)19-22-21-13-29-19)12-24-7-9-25(10-8-24)20(28)26-6-5-18(23-26)15(2)27;1-13(27)17-4-5-26(23-17)19(28)25-8-6-24(7-9-25)11-14-2-3-15(20)10-16(14)18-22-21-12-29-18/h2-6,11,13-14,16H,7-10,12,15H2,1H3;2-9,14H,10-13,15H2,1H3;3*3-6,11,13H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3
InChIKeyMILCUPRMZFMVLK-UHFFFAOYSA-N
MW2393.08 g/mol
LogP13.85
Rot. Bonds25

About 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163773521) has the molecular formula C122H131ClN36O16 and a molecular weight of 2393.08 g/mol. Its IUPAC name is 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163773521
Molecular FormulaC122H131ClN36O16
Molecular Weight2393.08 g/mol
Exact Mass2391.02
IUPAC Name1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(-c4ncccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Cc4cncnc4)c3)CC2)n1
InChIInChI=1S/C22H24N6O2.C21H22N6O2.3C20H22N6O3.C19H19ClN6O3/c1-17(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-19-4-2-3-18(11-19)12-20-13-23-16-24-14-20;1-16(28)19-6-9-27(24-19)21(29)26-12-10-25(11-13-26)15-17-4-2-5-18(14-17)20-22-7-3-8-23-20;3*1-14-3-4-16(17(11-14)19-22-21-13-29-19)12-24-7-9-25(10-8-24)20(28)26-6-5-18(23-26)15(2)27;1-13(27)17-4-5-26(23-17)19(28)25-8-6-24(7-9-25)11-14-2-3-15(20)10-16(14)18-22-21-12-29-18/h2-6,11,13-14,16H,7-10,12,15H2,1H3;2-9,14H,10-13,15H2,1H3;3*3-6,11,13H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3
InChIKeyMILCUPRMZFMVLK-UHFFFAOYSA-N
XLogP13.85
TPSA557.88 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds25
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.08
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163773521) is 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3-c3nnco3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(-c4ncccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Cc4cncnc4)c3)CC2)n1.
What is the InChIKey of 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is MILCUPRMZFMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.C21H22N6O2.3C20H22N6O3.C19H19ClN6O3/c1-17(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-19-4-2-3-18(11-19)12-20-13-23-16-24-14-20;1-16(28)19-6-9-27(24-19)21(29)26-12-10-25(11-13-26)15-17-4-2-5-18(14-17)20-22-7-3-8-23-20;3*1-14-3-4-16(17(11-14)19-22-21-13-29-19)12-24-7-9-25(10-8-24)20(28)26-6-5-18(23-26)15(2)27;1-13(27)17-4-5-26(23-17)19(28)25-8-6-24(7-9-25)11-14-2-3-15(20)10-16(14)18-22-21-12-29-18/h2-6,11,13-14,16H,7-10,12,15H2,1H3;2-9,14H,10-13,15H2,1H3;3*3-6,11,13H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2393.08 g/mol, XLogP of 13.85, 25 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;tris(1-[1-[4-[[4-methyl-2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(pyrimidin-5-ylmethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyrimidin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163773521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).