4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine

C19H22ClN3O — CID 145286186

IUPAC4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl
InChIInChI=1S/C19H22ClN3O/c1-12(2)8-13(3)11-24-18-5-4-14(9-17(18)20)15-6-7-21-19-16(15)10-22-23-19/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,22,23)
InChIKeyDJIHZYXGHSBUOK-UHFFFAOYSA-N
MW343.86 g/mol
LogP5.34
Rot. Bonds6

About 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine

4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine (PubChem CID 145286186) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
PubChem CID145286186
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl
InChIInChI=1S/C19H22ClN3O/c1-12(2)8-13(3)11-24-18-5-4-14(9-17(18)20)15-6-7-21-19-16(15)10-22-23-19/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,22,23)
InChIKeyDJIHZYXGHSBUOK-UHFFFAOYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridine;methanamine
CID 145286303
[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284786
N-[4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 145286245
4-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 145286257
4-[4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridinyl]quinoline
CID 151386101
4-(6-propan-2-yl-3-pyridinyl)-1H-pyrazolo[3,4-b]pyridine
CID 158268219
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 145286225
4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
CID 158009232
4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
CID 144939963

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine (CID 145286186) is 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine is CC(C)CC(C)COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine?
The InChIKey is DJIHZYXGHSBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-12(2)8-13(3)11-24-18-5-4-14(9-17(18)20)15-6-7-21-19-16(15)10-22-23-19/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine?
4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine has a molecular weight of 343.86 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145286186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).