3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine

C17H17ClFN3O — CID 155245093

IUPAC3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine
SMILESCc1cc(OCc2[nH]nc3nc(F)ccc23)c(C(C)C)cc1Cl
InChIInChI=1S/C17H17ClFN3O/c1-9(2)12-7-13(18)10(3)6-15(12)23-8-14-11-4-5-16(19)20-17(11)22-21-14/h4-7,9H,8H2,1-3H3,(H,20,21,22)
InChIKeyGKHQZCGBXXITRQ-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.76
Rot. Bonds4

About 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine

3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 155245093) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine
PubChem CID155245093
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine
SMILESCc1cc(OCc2[nH]nc3nc(F)ccc23)c(C(C)C)cc1Cl
InChIInChI=1S/C17H17ClFN3O/c1-9(2)12-7-13(18)10(3)6-15(12)23-8-14-11-4-5-16(19)20-17(11)22-21-14/h4-7,9H,8H2,1-3H3,(H,20,21,22)
InChIKeyGKHQZCGBXXITRQ-UHFFFAOYSA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine (CID 155245093) is 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine is Cc1cc(OCc2[nH]nc3nc(F)ccc23)c(C(C)C)cc1Cl.
What is the InChIKey of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is GKHQZCGBXXITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c1-9(2)12-7-13(18)10(3)6-15(12)23-8-14-11-4-5-16(19)20-17(11)22-21-14/h4-7,9H,8H2,1-3H3,(H,20,21,22).
What are the key properties of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine?
3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 333.79 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 155245093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).