3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine

C25H36F2N4O4 — CID 162359229

IUPAC3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine
SMILESCC.CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C=O)cc21.CNC1CCOC1.CO
InChIInChI=1S/C17H15F2N3O2.C5H11NO.C2H6.CH4O/c1-10(2)22-14-6-11(9-23)8-20-16(14)15(21-22)12-4-3-5-13(7-12)24-17(18)19;1-6-5-2-3-7-4-5;2*1-2/h3-10,17H,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3
InChIKeyUZACEPHKRFWYOP-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.72
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine

3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine (PubChem CID 162359229) has the molecular formula C25H36F2N4O4 and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine
PubChem CID162359229
Molecular FormulaC25H36F2N4O4
Molecular Weight494.58 g/mol
Exact Mass494.27
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine
SMILESCC.CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C=O)cc21.CNC1CCOC1.CO
InChIInChI=1S/C17H15F2N3O2.C5H11NO.C2H6.CH4O/c1-10(2)22-14-6-11(9-23)8-20-16(14)15(21-22)12-4-3-5-13(7-12)24-17(18)19;1-6-5-2-3-7-4-5;2*1-2/h3-10,17H,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3
InChIKeyUZACEPHKRFWYOP-UHFFFAOYSA-N
XLogP4.72
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-(hydroxymethyl)oxolan-3-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359325
3-[3-(difluoromethoxy)phenyl]-N-[(2S)-2-hydroxycyclohexyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 166854557
3-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359050
3-[3-(difluoromethoxy)phenyl]-N-[3-(1-hydroxyethyl)oxolan-3-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162487578
1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone
CID 163434168
3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162358961
1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3R)-3-(hydroxymethyl)oxolan-3-yl]ethanone
CID 163426910
3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359083
3-[3-(difluoromethoxy)phenyl]-1-[(3R)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359408
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358915
1-butan-2-yl-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359399
1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163644919

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine (CID 162359229) is 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine is CC.CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C=O)cc21.CNC1CCOC1.CO.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine?
The InChIKey is UZACEPHKRFWYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2.C5H11NO.C2H6.CH4O/c1-10(2)22-14-6-11(9-23)8-20-16(14)15(21-22)12-4-3-5-13(7-12)24-17(18)19;1-6-5-2-3-7-4-5;2*1-2/h3-10,17H,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine?
3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine has a molecular weight of 494.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine is sourced from PubChem (CID 162359229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).