3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C31H24N11+ — CID 176699703

About 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 176699703) has the molecular formula C31H24N11+ and a molecular weight of 550.61 g/mol. Its IUPAC name is 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 176699703
• Molecular Formula: C31H24N11+
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2/C=[N+]1\C=C(c2ccccn2)N=N1
• InChI: InChI=1S/C31H24N11/c32-29-24(5-3-14-34-29)30-36-26-11-12-28(41-16-4-15-35-41)37-31(26)42(30)22-9-10-23-20(17-22)7-8-21(23)18-40-19-27(38-39-40)25-6-1-2-13-33-25/h1-6,9-19,21H,7-8H2,(H2,32,34)/q+1/b40-18+
• InChIKey: MZHAPJYBHGCGLA-VWRJOHBLSA-N
• XLogP: 5.14
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 176699703) is 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2/C=[N+]1\C=C(c2ccccn2)N=N1.

What is the InChIKey of 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is MZHAPJYBHGCGLA-VWRJOHBLSA-N. The full InChI is InChI=1S/C31H24N11/c32-29-24(5-3-14-34-29)30-36-26-11-12-28(41-16-4-15-35-41)37-31(26)42(30)22-9-10-23-20(17-22)7-8-21(23)18-40-19-27(38-39-40)25-6-1-2-13-33-25/h1-6,9-19,21H,7-8H2,(H2,32,34)/q+1/b40-18+.

What are the key properties of 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 550.61 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-pyrazol-1-yl-3-[1-[(E)-(4-pyridin-2-yltriazol-1-ium-1-ylidene)methyl]-2,3-dihydro-1H-inden-5-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 176699703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).