4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

C20H15BrN4 — CID 10200446

IUPAC4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILESBrc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIInChI=1S/C20H15BrN4/c21-18-9-3-7-16(23-18)20-19(17-8-4-12-25(17)24-20)14-10-11-22-15-6-2-1-5-13(14)15/h1-3,5-7,9-11H,4,8,12H2
InChIKeyKZMBKCUGOJXAGQ-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.87
Rot. Bonds2

About 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (PubChem CID 10200446) has the molecular formula C20H15BrN4 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.

Molecular Properties

Compound Name4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
PubChem CID10200446
Molecular FormulaC20H15BrN4
Molecular Weight391.27 g/mol
Exact Mass390.05
IUPAC Name4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILESBrc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIInChI=1S/C20H15BrN4/c21-18-9-3-7-16(23-18)20-19(17-8-4-12-25(17)24-20)14-10-11-22-15-6-2-1-5-13(14)15/h1-3,5-7,9-11H,4,8,12H2
InChIKeyKZMBKCUGOJXAGQ-UHFFFAOYSA-N
XLogP4.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The IUPAC name of 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (CID 10200446) is 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.
What is the SMILES notation for 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The canonical SMILES for 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is Brc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1.
What is the InChIKey of 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The InChIKey is KZMBKCUGOJXAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4/c21-18-9-3-7-16(23-18)20-19(17-8-4-12-25(17)24-20)14-10-11-22-15-6-2-1-5-13(14)15/h1-3,5-7,9-11H,4,8,12H2.
What are the key properties of 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline has a molecular weight of 391.27 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is sourced from PubChem (CID 10200446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).