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

C20H20ClN5O2 — CID 58046479

IUPAC1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl
InChIInChI=1S/C20H20ClN5O2/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/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKJSQYBOYJJOXKP-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.55
Rot. Bonds4

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

1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (PubChem CID 58046479) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
PubChem CID58046479
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl
InChIInChI=1S/C20H20ClN5O2/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/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKJSQYBOYJJOXKP-UHFFFAOYSA-N
XLogP2.55
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (CID 58046479) is 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is Cc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)ccc1Cl.
What is the InChIKey of 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The InChIKey is KJSQYBOYJJOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/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/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde has a molecular weight of 397.87 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 58046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).