1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine

C22H18ClF2N3O — CID 29090505

IUPAC1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1
InChIInChI=1S/C22H18ClF2N3O/c1-13-20-17(21(24)25)11-19(14-7-5-8-16(10-14)29-2)26-22(20)28(27-13)12-15-6-3-4-9-18(15)23/h3-11,21H,12H2,1-2H3
InChIKeyLBITZDVPOPKOGG-UHFFFAOYSA-N
MW413.86 g/mol
LogP6.05
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine

1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine (PubChem CID 29090505) has the molecular formula C22H18ClF2N3O and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
PubChem CID29090505
Molecular FormulaC22H18ClF2N3O
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1
InChIInChI=1S/C22H18ClF2N3O/c1-13-20-17(21(24)25)11-19(14-7-5-8-16(10-14)29-2)26-22(20)28(27-13)12-15-6-3-4-9-18(15)23/h3-11,21H,12H2,1-2H3
InChIKeyLBITZDVPOPKOGG-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine (CID 29090505) is 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine is COc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The InChIKey is LBITZDVPOPKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O/c1-13-20-17(21(24)25)11-19(14-7-5-8-16(10-14)29-2)26-22(20)28(27-13)12-15-6-3-4-9-18(15)23/h3-11,21H,12H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine has a molecular weight of 413.86 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 29090505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).