2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

C40H41Cl3N10O6 — CID 157147543

IUPAC2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.O=Cc1[nH]nc2ncccc12
InChIInChI=1S/C20H20ClN5O3.C13H16Cl2N2O2.C7H5N3O/c1-29-18-11-14(4-5-16(18)21)24-7-9-25(10-8-24)19(28)12-26-20-15(3-2-6-22-20)17(13-27)23-26;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;11-4-6-5-2-1-3-8-7(5)10-9-6/h2-6,11,13H,7-10,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-4H,(H,8,9,10)
InChIKeyAKWKLEQGRZMIDL-UHFFFAOYSA-N
MW864.19 g/mol
LogP5.26
Rot. Bonds9

About 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde (PubChem CID 157147543) has the molecular formula C40H41Cl3N10O6 and a molecular weight of 864.19 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
PubChem CID157147543
Molecular FormulaC40H41Cl3N10O6
Molecular Weight864.19 g/mol
Exact Mass862.23
IUPAC Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.O=Cc1[nH]nc2ncccc12
InChIInChI=1S/C20H20ClN5O3.C13H16Cl2N2O2.C7H5N3O/c1-29-18-11-14(4-5-16(18)21)24-7-9-25(10-8-24)19(28)12-26-20-15(3-2-6-22-20)17(13-27)23-26;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;11-4-6-5-2-1-3-8-7(5)10-9-6/h2-6,11,13H,7-10,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-4H,(H,8,9,10)
InChIKeyAKWKLEQGRZMIDL-UHFFFAOYSA-N
XLogP5.26
TPSA171.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.19
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde with MolForge

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Related Compounds

Ccx-354
CID 135565361
1-[4-(4-chloro-2-fluoro-5-methoxy-phenyl)-2-(S)-methyl-piperazin-1-yl]-2-(3-oxazol-2-yl-pyrazolo[3,4-b]pyridin-1-yl)-ethanone
CID 16005450
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 16006221
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 25016362
1-[2-[4-(4-Chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
CID 87270365
1-[1-[4-(4-Chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
CID 87375799
2-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
CID 87550269
2-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
CID 87714987
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone
CID 15980395
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone
CID 15980397
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 16005448
1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-[3-(oxazole-2-yl)-pyrazolo[3,4-b]pyridine-2-yl]ethanone
CID 16005928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde (CID 157147543) is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde is COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.O=Cc1[nH]nc2ncccc12.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The InChIKey is AKWKLEQGRZMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3.C13H16Cl2N2O2.C7H5N3O/c1-29-18-11-14(4-5-16(18)21)24-7-9-25(10-8-24)19(28)12-26-20-15(3-2-6-22-20)17(13-27)23-26;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;11-4-6-5-2-1-3-8-7(5)10-9-6/h2-6,11,13H,7-10,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-4H,(H,8,9,10).
What are the key properties of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde?
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde has a molecular weight of 864.19 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 157147543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).