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

C20H22ClN5O4S — CID 87549983

IUPAC2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3ncc4c(S(C)(=O)=O)ccnc43)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-30-17-11-14(3-4-16(17)21)24-7-9-25(10-8-24)19(13-27)26-20-15(12-23-26)18(5-6-22-20)31(2,28)29/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyNOQXTWNWHZKCQP-UHFFFAOYSA-N
MW463.95 g/mol
LogP2.02
Rot. Bonds6

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

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde (PubChem CID 87549983) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde
PubChem CID87549983
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3ncc4c(S(C)(=O)=O)ccnc43)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-30-17-11-14(3-4-16(17)21)24-7-9-25(10-8-24)19(13-27)26-20-15(12-23-26)18(5-6-22-20)31(2,28)29/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyNOQXTWNWHZKCQP-UHFFFAOYSA-N
XLogP2.02
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 52.02
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-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde (CID 87549983) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde is COc1cc(N2CCN(C(C=O)n3ncc4c(S(C)(=O)=O)ccnc43)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde?
The InChIKey is NOQXTWNWHZKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-30-17-11-14(3-4-16(17)21)24-7-9-25(10-8-24)19(13-27)26-20-15(12-23-26)18(5-6-22-20)31(2,28)29/h3-6,11-13,19H,7-10H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde has a molecular weight of 463.95 g/mol, XLogP of 2.02, 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-(4-methylsulfonylpyrazolo[3,4-b]pyridin-1-yl)acetaldehyde is sourced from PubChem (CID 87549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).