1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine

C98H105Cl4I2N27O16 — CID 159538489

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine
SMILESCC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN
InChIInChI=1S/C22H24ClN7O2.C22H22ClN7O2.C20H19ClN6O2.C19H19ClIN5O2.C13H13IO8.C2H8N2/c2*1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-29-18-11-14(4-5-16(18)21)25-7-9-26(10-8-25)19(28)13-27-20-15(3-2-6-23-20)17(12-22)24-27;1-28-16-11-13(4-5-15(16)20)24-7-9-25(10-8-24)17(27)12-26-19-14(18(21)23-26)3-2-6-22-19;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14;3-1-2-4/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2
InChIKeyMDWZEISVODZAMX-UHFFFAOYSA-N
MW2312.71 g/mol
LogP10.84
Rot. Bonds22

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine (PubChem CID 159538489) has the molecular formula C98H105Cl4I2N27O16 and a molecular weight of 2312.71 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine
PubChem CID159538489
Molecular FormulaC98H105Cl4I2N27O16
Molecular Weight2312.71 g/mol
Exact Mass2309.51
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine
SMILESCC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN
InChIInChI=1S/C22H24ClN7O2.C22H22ClN7O2.C20H19ClN6O2.C19H19ClIN5O2.C13H13IO8.C2H8N2/c2*1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-29-18-11-14(4-5-16(18)21)25-7-9-26(10-8-25)19(28)13-27-20-15(3-2-6-23-20)17(12-22)24-27;1-28-16-11-13(4-5-15(16)20)24-7-9-25(10-8-24)17(27)12-26-19-14(18(21)23-26)3-2-6-22-19;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14;3-1-2-4/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2
InChIKeyMDWZEISVODZAMX-UHFFFAOYSA-N
XLogP10.84
TPSA488.06 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.71
LogP ≤ 510.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine (CID 159538489) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine is CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine?
The InChIKey is MDWZEISVODZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2.C22H22ClN7O2.C20H19ClN6O2.C19H19ClIN5O2.C13H13IO8.C2H8N2/c2*1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-29-18-11-14(4-5-16(18)21)25-7-9-26(10-8-25)19(28)13-27-20-15(3-2-6-23-20)17(12-22)24-27;1-28-16-11-13(4-5-15(16)20)24-7-9-25(10-8-24)17(27)12-26-19-14(18(21)23-26)3-2-6-22-19;1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14;3-1-2-4/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine has a molecular weight of 2312.71 g/mol, XLogP of 10.84, 22 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate;ethane-1,2-diamine is sourced from PubChem (CID 159538489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).