2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde

C22H21ClN6O3 — CID 87549076

IUPAC2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc4ncccc4c3-c3ncco3)CC2)ccc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-31-18-13-15(4-5-17(18)23)27-8-10-28(11-9-27)19(14-30)29-20(22-25-7-12-32-22)16-3-2-6-24-21(16)26-29/h2-7,12-14,19H,8-11H2,1H3
InChIKeyMUBLAWBEFONLNK-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde (PubChem CID 87549076) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde
PubChem CID87549076
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc4ncccc4c3-c3ncco3)CC2)ccc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-31-18-13-15(4-5-17(18)23)27-8-10-28(11-9-27)19(14-30)29-20(22-25-7-12-32-22)16-3-2-6-24-21(16)26-29/h2-7,12-14,19H,8-11H2,1H3
InChIKeyMUBLAWBEFONLNK-UHFFFAOYSA-N
XLogP3.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde (CID 87549076) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc4ncccc4c3-c3ncco3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde?
The InChIKey is MUBLAWBEFONLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-31-18-13-15(4-5-17(18)23)27-8-10-28(11-9-27)19(14-30)29-20(22-25-7-12-32-22)16-3-2-6-24-21(16)26-29/h2-7,12-14,19H,8-11H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde has a molecular weight of 452.90 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-b]pyridin-2-yl]acetaldehyde is sourced from PubChem (CID 87549076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).