4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine

C21H16ClF2N3O — CID 17025804

IUPAC4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)(F)Cl)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C21H16ClF2N3O/c1-13-19-17(21(22,23)24)12-18(14-8-10-16(28-2)11-9-14)25-20(19)27(26-13)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyBZECGXKMDUJOHP-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.69
Rot. Bonds4

About 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine

4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine (PubChem CID 17025804) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
PubChem CID17025804
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)(F)Cl)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C21H16ClF2N3O/c1-13-19-17(21(22,23)24)12-18(14-8-10-16(28-2)11-9-14)25-20(19)27(26-13)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyBZECGXKMDUJOHP-UHFFFAOYSA-N
XLogP5.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine 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(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine?
The IUPAC name of 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine (CID 17025804) is 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine is COc1ccc(-c2cc(C(F)(F)Cl)c3c(C)nn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine?
The InChIKey is BZECGXKMDUJOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c1-13-19-17(21(22,23)24)12-18(14-8-10-16(28-2)11-9-14)25-20(19)27(26-13)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine?
4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine has a molecular weight of 399.83 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 17025804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).