3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine

About 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine

3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246762) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name	3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
PubChem CID	145246762
Molecular Formula	C25H20N6
Molecular Weight	404.48 g/mol
Exact Mass	404.17
IUPAC Name	3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
SMILES	C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3cnc(-c4cccnc4)cc23)[nH]c1C
InChI	InChI=1S/C25H20N6/c1-3-5-19(17-7-10-26-11-8-17)20-12-23(29-16(20)2)25-21-13-22(18-6-4-9-27-14-18)28-15-24(21)30-31-25/h3-15,29H,1H2,2H3,(H,30,31)/b19-5-
InChIKey	VNTULVMIIMWHSK-IPKBDRFQSA-N
XLogP	5.34
TPSA	83.14 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine (CID 145246762) is 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3cnc(-c4cccnc4)cc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is VNTULVMIIMWHSK-IPKBDRFQSA-N. The full InChI is InChI=1S/C25H20N6/c1-3-5-19(17-7-10-26-11-8-17)20-12-23(29-16(20)2)25-21-13-22(18-6-4-9-27-14-18)28-15-24(21)30-31-25/h3-15,29H,1H2,2H3,(H,30,31)/b19-5-.

What are the key properties of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine?

3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 404.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).