5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde

C12H6ClFN4O — CID 166676648

IUPAC5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde
SMILESO=Cc1nc2c(cnn2-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C12H6ClFN4O/c13-11-10(6-19)17-12-9(16-11)5-15-18(12)8-3-1-7(14)2-4-8/h1-6H
InChIKeyKOXFREGSTFTMFP-UHFFFAOYSA-N
MW276.66 g/mol
LogP2.42
Rot. Bonds2

About 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde

5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde (PubChem CID 166676648) has the molecular formula C12H6ClFN4O and a molecular weight of 276.66 g/mol. Its IUPAC name is 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde
PubChem CID166676648
Molecular FormulaC12H6ClFN4O
Molecular Weight276.66 g/mol
Exact Mass276.02
IUPAC Name5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde
SMILESO=Cc1nc2c(cnn2-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C12H6ClFN4O/c13-11-10(6-19)17-12-9(16-11)5-15-18(12)8-3-1-7(14)2-4-8/h1-6H
InChIKeyKOXFREGSTFTMFP-UHFFFAOYSA-N
XLogP2.42
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde?
The IUPAC name of 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde (CID 166676648) is 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde is O=Cc1nc2c(cnn2-c2ccc(F)cc2)nc1Cl.
What is the InChIKey of 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde?
The InChIKey is KOXFREGSTFTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O/c13-11-10(6-19)17-12-9(16-11)5-15-18(12)8-3-1-7(14)2-4-8/h1-6H.
What are the key properties of 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde?
5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde has a molecular weight of 276.66 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluorophenyl)pyrazolo[4,5-b]pyrazine-6-carbaldehyde is sourced from PubChem (CID 166676648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).