ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

C32H39N5S — CID 145251510

About ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145251510) has the molecular formula C32H39N5S and a molecular weight of 525.77 g/mol. Its IUPAC name is ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145251510
• Molecular Formula: C32H39N5S
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.29
• IUPAC Name: ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc(/C(=C\C=C/C)c4cccs4)c(C)[nH]3)c2n1)NC(C)C.CC
• InChI: InChI=1S/C30H33N5S.C2H6/c1-7-10-12-23(28-13-11-16-36-28)24-18-27(32-20(24)6)30-29-26(34-35-30)15-14-25(33-29)21(8-2)17-22(9-3)31-19(4)5;1-2/h7-19,31-32H,3H2,1-2,4-6H3,(H,34,35);1-2H3/b10-7-,21-8+,22-17+,23-12+
• InChIKey: QYZZPTGWQWKLRC-HYEXOGLDSA-N
• XLogP: 8.83
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (CID 145251510) is ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc(/C(=C\C=C/C)c4cccs4)c(C)[nH]3)c2n1)NC(C)C.CC.

What is the InChIKey of ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is QYZZPTGWQWKLRC-HYEXOGLDSA-N. The full InChI is InChI=1S/C30H33N5S.C2H6/c1-7-10-12-23(28-13-11-16-36-28)24-18-27(32-20(24)6)30-29-26(34-35-30)15-14-25(33-29)21(8-2)17-22(9-3)31-19(4)5;1-2/h7-19,31-32H,3H2,1-2,4-6H3,(H,34,35);1-2H3/b10-7-,21-8+,22-17+,23-12+;.

What are the key properties of ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 525.77 g/mol, XLogP of 8.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3E,5E)-5-[3-[5-methyl-4-[(1E,3Z)-1-thiophen-2-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145251510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).