3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C15H17F3N6O — CID 122337820

IUPAC3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(N2CCN(C(=O)CC(F)(F)F)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C15H17F3N6O/c1-11-20-12(9-13(21-11)24-4-2-3-19-24)22-5-7-23(8-6-22)14(25)10-15(16,17)18/h2-4,9H,5-8,10H2,1H3
InChIKeyMTAWBSBUFPVYAP-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.57
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122337820) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122337820
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(N2CCN(C(=O)CC(F)(F)F)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C15H17F3N6O/c1-11-20-12(9-13(21-11)24-4-2-3-19-24)22-5-7-23(8-6-22)14(25)10-15(16,17)18/h2-4,9H,5-8,10H2,1H3
InChIKeyMTAWBSBUFPVYAP-UHFFFAOYSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56699807
2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 70703750
3-(4-methoxyphenyl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337730
3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332633
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 122337670
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122337678
2-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxy-1-pyrrolidin-1-ylethanone
CID 71799658
2-methyl-4-pyrazol-1-yl-6-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pyrimidine
CID 154883096
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 121072523
(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121072303
1-[[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]cyclopentan-1-ol
CID 163354538

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122337820) is 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1nc(N2CCN(C(=O)CC(F)(F)F)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MTAWBSBUFPVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-11-20-12(9-13(21-11)24-4-2-3-19-24)22-5-7-23(8-6-22)14(25)10-15(16,17)18/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 354.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).