5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one

C12H12BrClN4O2 — CID 122480456

IUPAC5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1-c1cn(C2CCCCO2)nc1Br
InChIInChI=1S/C12H12BrClN4O2/c13-10-8(7-5-15-12(14)16-11(7)19)6-18(17-10)9-3-1-2-4-20-9/h5-6,9H,1-4H2,(H,15,16,19)
InChIKeyXURPNJLVOBSVGH-UHFFFAOYSA-N
MW359.61 g/mol
LogP2.75
Rot. Bonds2

About 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one

5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one (PubChem CID 122480456) has the molecular formula C12H12BrClN4O2 and a molecular weight of 359.61 g/mol. Its IUPAC name is 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one
PubChem CID122480456
Molecular FormulaC12H12BrClN4O2
Molecular Weight359.61 g/mol
Exact Mass357.98
IUPAC Name5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1-c1cn(C2CCCCO2)nc1Br
InChIInChI=1S/C12H12BrClN4O2/c13-10-8(7-5-15-12(14)16-11(7)19)6-18(17-10)9-3-1-2-4-20-9/h5-6,9H,1-4H2,(H,15,16,19)
InChIKeyXURPNJLVOBSVGH-UHFFFAOYSA-N
XLogP2.75
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one (CID 122480456) is 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one is O=c1[nH]c(Cl)ncc1-c1cn(C2CCCCO2)nc1Br.
What is the InChIKey of 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one?
The InChIKey is XURPNJLVOBSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O2/c13-10-8(7-5-15-12(14)16-11(7)19)6-18(17-10)9-3-1-2-4-20-9/h5-6,9H,1-4H2,(H,15,16,19).
What are the key properties of 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one?
5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one has a molecular weight of 359.61 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-1-(oxan-2-yl)pyrazol-4-yl]-2-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 122480456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).