3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C25H21N7O2 — CID 45270871

IUPAC3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H21N7O2/c1-30-14-18(16-6-2-3-8-19(16)30)20-21(25(34)28-24(20)33)22-17-7-4-9-27-23(17)32(29-22)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34)
InChIKeyTWVTVLUWZFNUGB-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.78
Rot. Bonds6

About 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 45270871) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID45270871
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H21N7O2/c1-30-14-18(16-6-2-3-8-19(16)30)20-21(25(34)28-24(20)33)22-17-7-4-9-27-23(17)32(29-22)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34)
InChIKeyTWVTVLUWZFNUGB-UHFFFAOYSA-N
XLogP2.78
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 45270871) is 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is TWVTVLUWZFNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-30-14-18(16-6-2-3-8-19(16)30)20-21(25(34)28-24(20)33)22-17-7-4-9-27-23(17)32(29-22)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 451.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 45270871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).