5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one

C8H6F2N4O — CID 79822736

IUPAC5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccncn1
InChIInChI=1S/C8H6F2N4O/c9-8(10)5-3-7(15)14(13-5)6-1-2-11-4-12-6/h1-4,8,13H
InChIKeyKAUHJVIJQHIZFG-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.89
Rot. Bonds2

About 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one

5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one (PubChem CID 79822736) has the molecular formula C8H6F2N4O and a molecular weight of 212.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one
PubChem CID79822736
Molecular FormulaC8H6F2N4O
Molecular Weight212.16 g/mol
Exact Mass212.05
IUPAC Name5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccncn1
InChIInChI=1S/C8H6F2N4O/c9-8(10)5-3-7(15)14(13-5)6-1-2-11-4-12-6/h1-4,8,13H
InChIKeyKAUHJVIJQHIZFG-UHFFFAOYSA-N
XLogP0.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one (CID 79822736) is 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1-c1ccncn1.
What is the InChIKey of 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one?
The InChIKey is KAUHJVIJQHIZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O/c9-8(10)5-3-7(15)14(13-5)6-1-2-11-4-12-6/h1-4,8,13H.
What are the key properties of 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one?
5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one has a molecular weight of 212.16 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-pyrimidin-4-yl-1H-pyrazol-3-one is sourced from PubChem (CID 79822736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).