3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

About 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (PubChem CID 145092272) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name	3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
PubChem CID	145092272
Molecular Formula	C22H25FN6O2
Molecular Weight	424.48 g/mol
Exact Mass	424.20
IUPAC Name	3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
SMILES	Cn1cc(-c2ccc(Nc3nn(C4CCOCC4)c4c3CN(C=O)CC4)c(F)c2)cn1
InChI	InChI=1S/C22H25FN6O2/c1-27-12-16(11-24-27)15-2-3-20(19(23)10-15)25-22-18-13-28(14-30)7-4-21(18)29(26-22)17-5-8-31-9-6-17/h2-3,10-12,14,17H,4-9,13H2,1H3,(H,25,26)
InChIKey	SDVQYTOSVNPUBV-UHFFFAOYSA-N
XLogP	3.03
TPSA	77.21 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The IUPAC name of 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (CID 145092272) is 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

What is the SMILES notation for 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The canonical SMILES for 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is Cn1cc(-c2ccc(Nc3nn(C4CCOCC4)c4c3CN(C=O)CC4)c(F)c2)cn1.

What is the InChIKey of 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The InChIKey is SDVQYTOSVNPUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-27-12-16(11-24-27)15-2-3-20(19(23)10-15)25-22-18-13-28(14-30)7-4-21(18)29(26-22)17-5-8-31-9-6-17/h2-3,10-12,14,17H,4-9,13H2,1H3,(H,25,26).

What are the key properties of 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde has a molecular weight of 424.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 145092272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).