6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine

C22H17F2N3O2 — CID 19497762

IUPAC6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12
InChIInChI=1S/C22H17F2N3O2/c1-13-20-16(21(23)24)10-17(15-7-8-18-19(9-15)29-12-28-18)25-22(20)27(26-13)11-14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
InChIKeyMUPNTVUZKYSDIY-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.12
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine

6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine (PubChem CID 19497762) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine
PubChem CID19497762
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12
InChIInChI=1S/C22H17F2N3O2/c1-13-20-16(21(23)24)10-17(15-7-8-18-19(9-15)29-12-28-18)25-22(20)27(26-13)11-14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
InChIKeyMUPNTVUZKYSDIY-UHFFFAOYSA-N
XLogP5.12
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridine
CID 19497756
4-(difluoromethyl)-6-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 29096024
6-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090612
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-[(4-methylphenyl)methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29091271
5-(1,3-benzodioxol-5-yl)-3-chloro-7-(difluoromethyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4774216
6-cyclopropyl-4-(difluoromethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 29096189
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501827
2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19501633
1-benzyl-3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497825
7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090102
1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-3-methyl-6-naphthalen-1-ylpyrazolo[5,4-b]pyridine
CID 29096252
N-(1-benzylpyrazol-4-yl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501680

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine (CID 19497762) is 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine is Cc1nn(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine?
The InChIKey is MUPNTVUZKYSDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2/c1-13-20-16(21(23)24)10-17(15-7-8-18-19(9-15)29-12-28-18)25-22(20)27(26-13)11-14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine?
6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine has a molecular weight of 393.39 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1-benzyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 19497762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).