2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one

C9H9ClN4O — CID 138595632

IUPAC2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one
SMILESCCc1cc(=O)[nH]n1-c1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN4O/c1-2-6-5-8(15)13-14(6)7-3-4-11-9(10)12-7/h3-5H,2H2,1H3,(H,13,15)
InChIKeyXUBVSYXZCMBALH-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.17
Rot. Bonds2

About 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one

2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one (PubChem CID 138595632) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one
PubChem CID138595632
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one
SMILESCCc1cc(=O)[nH]n1-c1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN4O/c1-2-6-5-8(15)13-14(6)7-3-4-11-9(10)12-7/h3-5H,2H2,1H3,(H,13,15)
InChIKeyXUBVSYXZCMBALH-UHFFFAOYSA-N
XLogP1.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one (CID 138595632) is 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one is CCc1cc(=O)[nH]n1-c1ccnc(Cl)n1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one?
The InChIKey is XUBVSYXZCMBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-2-6-5-8(15)13-14(6)7-3-4-11-9(10)12-7/h3-5H,2H2,1H3,(H,13,15).
What are the key properties of 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one?
2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one has a molecular weight of 224.65 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)-3-ethyl-1H-pyrazol-5-one is sourced from PubChem (CID 138595632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).