3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C12H15F3N4O2 — CID 40622381

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2/c1-8-7-9(2)18(17-8)6-3-10(20)19-11(21,4-5-16-19)12(13,14)15/h5,7,21H,3-4,6H2,1-2H3/t11-/m0/s1
InChIKeyXMWFKOPMFZRLHG-NSHDSACASA-N
MW304.27 g/mol
LogP1.36
Rot. Bonds3

About 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 40622381) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID40622381
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2/c1-8-7-9(2)18(17-8)6-3-10(20)19-11(21,4-5-16-19)12(13,14)15/h5,7,21H,3-4,6H2,1-2H3/t11-/m0/s1
InChIKeyXMWFKOPMFZRLHG-NSHDSACASA-N
XLogP1.36
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 40622381) is 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2N=CC[C@]2(O)C(F)(F)F)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is XMWFKOPMFZRLHG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-8-7-9(2)18(17-8)6-3-10(20)19-11(21,4-5-16-19)12(13,14)15/h5,7,21H,3-4,6H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 304.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).