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

C21H21ClFN5O3 — CID 87375799

IUPAC1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCCOc1cc(N2CCN(C(C=O)n3nc(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(13-30)28-21-14(4-3-5-24-21)17(12-29)25-28/h3-5,10-13,20H,2,6-9H2,1H3
InChIKeySGXWRUUYTRJNSN-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.95
Rot. Bonds7

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

1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (PubChem CID 87375799) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
PubChem CID87375799
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde
SMILESCCOc1cc(N2CCN(C(C=O)n3nc(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(13-30)28-21-14(4-3-5-24-21)17(12-29)25-28/h3-5,10-13,20H,2,6-9H2,1H3
InChIKeySGXWRUUYTRJNSN-UHFFFAOYSA-N
XLogP2.95
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde (CID 87375799) is 1-[1-[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-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is CCOc1cc(N2CCN(C(C=O)n3nc(C=O)c4cccnc43)CC2)c(F)cc1Cl.
What is the InChIKey of 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
The InChIKey is SGXWRUUYTRJNSN-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(13-30)28-21-14(4-3-5-24-21)17(12-29)25-28/h3-5,10-13,20H,2,6-9H2,1H3.
What are the key properties of 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde?
1-[1-[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 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-chloro-5-ethoxy-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[3,4-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 87375799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).