5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one

C8H6BrClN4O — CID 136984747

IUPAC5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one
SMILESCc1nn(-c2nc[nH]c(=O)c2Br)cc1Cl
InChIInChI=1S/C8H6BrClN4O/c1-4-5(10)2-14(13-4)7-6(9)8(15)12-3-11-7/h2-3H,1H3,(H,11,12,15)
InChIKeyLOPQQLJFNXBCJT-UHFFFAOYSA-N
MW289.52 g/mol
LogP1.68
Rot. Bonds1

About 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one (PubChem CID 136984747) has the molecular formula C8H6BrClN4O and a molecular weight of 289.52 g/mol. Its IUPAC name is 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one
PubChem CID136984747
Molecular FormulaC8H6BrClN4O
Molecular Weight289.52 g/mol
Exact Mass287.94
IUPAC Name5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one
SMILESCc1nn(-c2nc[nH]c(=O)c2Br)cc1Cl
InChIInChI=1S/C8H6BrClN4O/c1-4-5(10)2-14(13-4)7-6(9)8(15)12-3-11-7/h2-3H,1H3,(H,11,12,15)
InChIKeyLOPQQLJFNXBCJT-UHFFFAOYSA-N
XLogP1.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one (CID 136984747) is 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one is Cc1nn(-c2nc[nH]c(=O)c2Br)cc1Cl.
What is the InChIKey of 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one?
The InChIKey is LOPQQLJFNXBCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN4O/c1-4-5(10)2-14(13-4)7-6(9)8(15)12-3-11-7/h2-3H,1H3,(H,11,12,15).
What are the key properties of 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one has a molecular weight of 289.52 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-chloro-3-methylpyrazol-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136984747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).