1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde

C21H21ClFN5O3 — CID 87270365

IUPAC1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCCOc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-2-31-19-11-18(16(23)10-15(19)22)26-6-8-27(9-7-26)20(30)12-28-21-14(4-3-5-24-21)17(13-29)25-28/h3-5,10-11,13H,2,6-9,12H2,1H3
InChIKeyZLNFTQVNUDESOK-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde

1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (PubChem CID 87270365) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
PubChem CID87270365
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCCOc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-2-31-19-11-18(16(23)10-15(19)22)26-6-8-27(9-7-26)20(30)12-28-21-14(4-3-5-24-21)17(13-29)25-28/h3-5,10-11,13H,2,6-9,12H2,1H3
InChIKeyZLNFTQVNUDESOK-UHFFFAOYSA-N
XLogP2.78
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (CID 87270365) is 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is CCOc1cc(N2CCN(C(=O)Cn3nc(C=O)c4cccnc43)CC2)c(F)cc1Cl.
What is the InChIKey of 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The InChIKey is ZLNFTQVNUDESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-2-31-19-11-18(16(23)10-15(19)22)26-6-8-27(9-7-26)20(30)12-28-21-14(4-3-5-24-21)17(13-29)25-28/h3-5,10-11,13H,2,6-9,12H2,1H3.
What are the key properties of 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde has a molecular weight of 445.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 87270365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).