2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one

C13H9BrN4O — CID 59186977

IUPAC2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESO=c1c(-c2cccnc2)c[nH]n1-c1ccc(Br)cn1
InChIInChI=1S/C13H9BrN4O/c14-10-3-4-12(16-7-10)18-13(19)11(8-17-18)9-2-1-5-15-6-9/h1-8,17H
InChIKeyMCCBWUZQRVYJSM-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.39
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one

2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one (PubChem CID 59186977) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
PubChem CID59186977
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESO=c1c(-c2cccnc2)c[nH]n1-c1ccc(Br)cn1
InChIInChI=1S/C13H9BrN4O/c14-10-3-4-12(16-7-10)18-13(19)11(8-17-18)9-2-1-5-15-6-9/h1-8,17H
InChIKeyMCCBWUZQRVYJSM-UHFFFAOYSA-N
XLogP2.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one (CID 59186977) is 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one is O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one?
The InChIKey is MCCBWUZQRVYJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-10-3-4-12(16-7-10)18-13(19)11(8-17-18)9-2-1-5-15-6-9/h1-8,17H.
What are the key properties of 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one?
2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one has a molecular weight of 317.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one is sourced from PubChem (CID 59186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).