1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine

C39H41Cl2IN12O3 — CID 123213894

IUPAC1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NO
InChIInChI=1S/C20H19ClN6O.C19H19ClIN5O.H3NO/c1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-2/h2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;2H,1H2
InChIKeyOADQSBMXGFPKOL-UHFFFAOYSA-N
MW923.65 g/mol
LogP5.29
Rot. Bonds6

About 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine

1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine (PubChem CID 123213894) has the molecular formula C39H41Cl2IN12O3 and a molecular weight of 923.65 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine
PubChem CID123213894
Molecular FormulaC39H41Cl2IN12O3
Molecular Weight923.65 g/mol
Exact Mass922.18
IUPAC Name1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NO
InChIInChI=1S/C20H19ClN6O.C19H19ClIN5O.H3NO/c1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-2/h2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;2H,1H2
InChIKeyOADQSBMXGFPKOL-UHFFFAOYSA-N
XLogP5.29
TPSA178.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine?
The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine (CID 123213894) is 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine is Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NO.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine?
The InChIKey is OADQSBMXGFPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O.C19H19ClIN5O.H3NO/c1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-2/h2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;2H,1H2.
What are the key properties of 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine?
1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine has a molecular weight of 923.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-(3-iodopyrazolo[5,4-b]pyridin-1-yl)ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;hydroxylamine is sourced from PubChem (CID 123213894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).