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

C40H41Cl3N10O4 — CID 158917339

IUPAC2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.O=Cc1[nH]nc2ncccc12
InChIInChI=1S/C20H20ClN5O2.C13H16Cl2N2O.C7H5N3O/c1-14-11-15(4-5-17(14)21)24-7-9-25(10-8-24)19(28)12-26-20-16(3-2-6-22-20)18(13-27)23-26;1-10-8-11(2-3-12(10)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)
InChIKeyJHJWHVWYCGUMSO-UHFFFAOYSA-N
MW832.19 g/mol
LogP5.86
Rot. Bonds7

About 2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde (PubChem CID 158917339) has the molecular formula C40H41Cl3N10O4 and a molecular weight of 832.19 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
PubChem CID158917339
Molecular FormulaC40H41Cl3N10O4
Molecular Weight832.19 g/mol
Exact Mass830.24
IUPAC Name2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.O=Cc1[nH]nc2ncccc12
InChIInChI=1S/C20H20ClN5O2.C13H16Cl2N2O.C7H5N3O/c1-14-11-15(4-5-17(14)21)24-7-9-25(10-8-24)19(28)12-26-20-16(3-2-6-22-20)18(13-27)23-26;1-10-8-11(2-3-12(10)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)
InChIKeyJHJWHVWYCGUMSO-UHFFFAOYSA-N
XLogP5.86
TPSA153.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.19
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde (CID 158917339) is 2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde is Cc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.Cc1cc(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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde;2H-pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The InChIKey is JHJWHVWYCGUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C13H16Cl2N2O.C7H5N3O/c1-14-11-15(4-5-17(14)21)24-7-9-25(10-8-24)19(28)12-26-20-16(3-2-6-22-20)18(13-27)23-26;1-10-8-11(2-3-12(10)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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 832.19 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone;1-[2-[4-(4-chloro-3-methylphenyl)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 158917339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).