4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide

C12H17ClN4O — CID 87653399

IUPAC4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide
SMILESCCCNC=O.CCn1ncc2c(Cl)ccnc21
InChIInChI=1S/C8H8ClN3.C4H9NO/c1-2-12-8-6(5-11-12)7(9)3-4-10-8;1-2-3-5-4-6/h3-5H,2H2,1H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyJDHOOXZXDVQMRH-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.25
Rot. Bonds4

About 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide

4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide (PubChem CID 87653399) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide.

Molecular Properties

Compound Name4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide
PubChem CID87653399
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide
SMILESCCCNC=O.CCn1ncc2c(Cl)ccnc21
InChIInChI=1S/C8H8ClN3.C4H9NO/c1-2-12-8-6(5-11-12)7(9)3-4-10-8;1-2-3-5-4-6/h3-5H,2H2,1H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyJDHOOXZXDVQMRH-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide?
The IUPAC name of 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide (CID 87653399) is 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide.
What is the SMILES notation for 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide?
The canonical SMILES for 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide is CCCNC=O.CCn1ncc2c(Cl)ccnc21.
What is the InChIKey of 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide?
The InChIKey is JDHOOXZXDVQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3.C4H9NO/c1-2-12-8-6(5-11-12)7(9)3-4-10-8;1-2-3-5-4-6/h3-5H,2H2,1H3;4H,2-3H2,1H3,(H,5,6).
What are the key properties of 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide?
4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide has a molecular weight of 268.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethylpyrazolo[3,4-b]pyridine;N-propylformamide is sourced from PubChem (CID 87653399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).