5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one

C9H8F2N4O — CID 55210259

IUPAC5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one
SMILESCc1cc(N2N=C(C(F)F)CC2=O)ncn1
InChIInChI=1S/C9H8F2N4O/c1-5-2-7(13-4-12-5)15-8(16)3-6(14-15)9(10)11/h2,4,9H,3H2,1H3
InChIKeyDWRHOTOSBLRCBC-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.14
Rot. Bonds2

About 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one

5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (PubChem CID 55210259) has the molecular formula C9H8F2N4O and a molecular weight of 226.19 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one
PubChem CID55210259
Molecular FormulaC9H8F2N4O
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one
SMILESCc1cc(N2N=C(C(F)F)CC2=O)ncn1
InChIInChI=1S/C9H8F2N4O/c1-5-2-7(13-4-12-5)15-8(16)3-6(14-15)9(10)11/h2,4,9H,3H2,1H3
InChIKeyDWRHOTOSBLRCBC-UHFFFAOYSA-N
XLogP1.14
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (CID 55210259) is 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one is Cc1cc(N2N=C(C(F)F)CC2=O)ncn1.
What is the InChIKey of 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one?
The InChIKey is DWRHOTOSBLRCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O/c1-5-2-7(13-4-12-5)15-8(16)3-6(14-15)9(10)11/h2,4,9H,3H2,1H3.
What are the key properties of 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one?
5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one has a molecular weight of 226.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 55210259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).