5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde

C15H18ClN3O3 — CID 169206856

IUPAC5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde
SMILESCC(C)Oc1nn(C2CCCCO2)c2c(C=O)cc(Cl)nc12
InChIInChI=1S/C15H18ClN3O3/c1-9(2)22-15-13-14(10(8-20)7-11(16)17-13)19(18-15)12-5-3-4-6-21-12/h7-9,12H,3-6H2,1-2H3
InChIKeyZVGBTNOLIVPATD-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.38
Rot. Bonds4

About 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde

5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde (PubChem CID 169206856) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde
PubChem CID169206856
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde
SMILESCC(C)Oc1nn(C2CCCCO2)c2c(C=O)cc(Cl)nc12
InChIInChI=1S/C15H18ClN3O3/c1-9(2)22-15-13-14(10(8-20)7-11(16)17-13)19(18-15)12-5-3-4-6-21-12/h7-9,12H,3-6H2,1-2H3
InChIKeyZVGBTNOLIVPATD-UHFFFAOYSA-N
XLogP3.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-9-(oxan-2-yl)purine-8-carbaldehyde
CID 146349551
3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine
CID 558926
potassium;6-chloro-4-fluoro-2-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine;hydride
CID 174144733
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
4-chloro-5-cyclopentyl-6-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 68988720
5-bromo-2-(oxan-2-yl)-6-propan-2-yloxyindazole
CID 155438466
N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 162373759
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 134455317
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde?
The IUPAC name of 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde (CID 169206856) is 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde?
The canonical SMILES for 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde is CC(C)Oc1nn(C2CCCCO2)c2c(C=O)cc(Cl)nc12.
What is the InChIKey of 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde?
The InChIKey is ZVGBTNOLIVPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-9(2)22-15-13-14(10(8-20)7-11(16)17-13)19(18-15)12-5-3-4-6-21-12/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde?
5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde has a molecular weight of 323.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(oxan-2-yl)-3-propan-2-yloxypyrazolo[4,5-b]pyridine-7-carbaldehyde is sourced from PubChem (CID 169206856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).