7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C8H5BrN6O — CID 66283904

IUPAC7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(-n3cc(Br)cn3)ncn12
InChIInChI=1S/C8H5BrN6O/c9-5-2-11-15(3-5)6-1-7-12-13-8(16)14(7)4-10-6/h1-4H,(H,13,16)
InChIKeyQIYFAVQGSDCETF-UHFFFAOYSA-N
MW281.07 g/mol
LogP0.37
Rot. Bonds1

About 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283904) has the molecular formula C8H5BrN6O and a molecular weight of 281.07 g/mol. Its IUPAC name is 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283904
Molecular FormulaC8H5BrN6O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(-n3cc(Br)cn3)ncn12
InChIInChI=1S/C8H5BrN6O/c9-5-2-11-15(3-5)6-1-7-12-13-8(16)14(7)4-10-6/h1-4H,(H,13,16)
InChIKeyQIYFAVQGSDCETF-UHFFFAOYSA-N
XLogP0.37
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283904) is 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(-n3cc(Br)cn3)ncn12.
What is the InChIKey of 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QIYFAVQGSDCETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN6O/c9-5-2-11-15(3-5)6-1-7-12-13-8(16)14(7)4-10-6/h1-4H,(H,13,16).
What are the key properties of 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 281.07 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).