2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one

C13H9ClN4O — CID 139330462

IUPAC2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cc(Cl)ncn1
InChIInChI=1S/C13H9ClN4O/c14-11-7-12(16-8-15-11)18-13(19)6-10(17-18)9-4-2-1-3-5-9/h1-8,17H
InChIKeyYBOGHIRDGZFEND-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.28
Rot. Bonds2

About 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one

2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 139330462) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one
PubChem CID139330462
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cc(Cl)ncn1
InChIInChI=1S/C13H9ClN4O/c14-11-7-12(16-8-15-11)18-13(19)6-10(17-18)9-4-2-1-3-5-9/h1-8,17H
InChIKeyYBOGHIRDGZFEND-UHFFFAOYSA-N
XLogP2.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one (CID 139330462) is 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one is O=c1cc(-c2ccccc2)[nH]n1-c1cc(Cl)ncn1.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is YBOGHIRDGZFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-11-7-12(16-8-15-11)18-13(19)6-10(17-18)9-4-2-1-3-5-9/h1-8,17H.
What are the key properties of 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one?
2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 272.70 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139330462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).