4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine

C22H22F3N5 — CID 29096093

IUPAC4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine
SMILESCCn1cc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)c(C)n1
InChIInChI=1S/C22H22F3N5/c1-5-29-11-17(13(4)27-29)18-10-16(21(24)25)19-20(12(2)3)28-30(22(19)26-18)15-8-6-14(23)7-9-15/h6-12,21H,5H2,1-4H3
InChIKeyIGWNZKJNKOSGLU-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.81
Rot. Bonds5

About 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine

4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine (PubChem CID 29096093) has the molecular formula C22H22F3N5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine
PubChem CID29096093
Molecular FormulaC22H22F3N5
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine
SMILESCCn1cc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)c(C)n1
InChIInChI=1S/C22H22F3N5/c1-5-29-11-17(13(4)27-29)18-10-16(21(24)25)19-20(12(2)3)28-30(22(19)26-18)15-8-6-14(23)7-9-15/h6-12,21H,5H2,1-4H3
InChIKeyIGWNZKJNKOSGLU-UHFFFAOYSA-N
XLogP5.81
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine (CID 29096093) is 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine is CCn1cc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)c(C)n1.
What is the InChIKey of 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine?
The InChIKey is IGWNZKJNKOSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5/c1-5-29-11-17(13(4)27-29)18-10-16(21(24)25)19-20(12(2)3)28-30(22(19)26-18)15-8-6-14(23)7-9-15/h6-12,21H,5H2,1-4H3.
What are the key properties of 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine?
4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine has a molecular weight of 413.45 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 29096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).