1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

C12H9F5N4O — CID 145446273

IUPAC1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F
InChIInChI=1S/C12H9F5N4O/c1-6(22)2-7-5-21(20-9(7)10(13)14)8-3-18-11(19-4-8)12(15,16)17/h3-5,10H,2H2,1H3
InChIKeyCWXGPACVDBSFLF-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (PubChem CID 145446273) has the molecular formula C12H9F5N4O and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
PubChem CID145446273
Molecular FormulaC12H9F5N4O
Molecular Weight320.22 g/mol
Exact Mass320.07
IUPAC Name1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F
InChIInChI=1S/C12H9F5N4O/c1-6(22)2-7-5-21(20-9(7)10(13)14)8-3-18-11(19-4-8)12(15,16)17/h3-5,10H,2H2,1H3
InChIKeyCWXGPACVDBSFLF-UHFFFAOYSA-N
XLogP2.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (CID 145446273) is 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The InChIKey is CWXGPACVDBSFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N4O/c1-6(22)2-7-5-21(20-9(7)10(13)14)8-3-18-11(19-4-8)12(15,16)17/h3-5,10H,2H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one has a molecular weight of 320.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is sourced from PubChem (CID 145446273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).