2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O4 — CID 154888065

IUPAC2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)n(C(C)CN2CCN(c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-13-11-14(2)22(19-13)15(3)12-20-7-9-21(10-8-20)16-17-5-4-6-18-16;2*3-2(4,5)1(6)7/h4-6,11,15H,7-10,12H2,1-3H3;2*(H,6,7)
InChIKeyWFCATBHVYRQIQG-UHFFFAOYSA-N
MW528.45 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888065) has the molecular formula C20H26F6N6O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888065
Molecular FormulaC20H26F6N6O4
Molecular Weight528.45 g/mol
Exact Mass528.19
IUPAC Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)n(C(C)CN2CCN(c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-13-11-14(2)22(19-13)15(3)12-20-7-9-21(10-8-20)16-17-5-4-6-18-16;2*3-2(4,5)1(6)7/h4-6,11,15H,7-10,12H2,1-3H3;2*(H,6,7)
InChIKeyWFCATBHVYRQIQG-UHFFFAOYSA-N
XLogP2.94
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
CID 38699385
4-(3,5-Dimethylpyrazol-1-yl)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
CID 53172430
N-[[6-(oxan-4-yl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118742644
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
2-[[3,5-Bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidine
CID 132391031
2-[4-[4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
CID 15788035
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone
CID 21071110
(1-Methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid
CID 66661118
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524478
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 45153874
2-[3-(3,5-Dimethylpyrazol-1-yl)azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 53573262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154888065) is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)n(C(C)CN2CCN(c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WFCATBHVYRQIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.2C2HF3O2/c1-13-11-14(2)22(19-13)15(3)12-20-7-9-21(10-8-20)16-17-5-4-6-18-16;2*3-2(4,5)1(6)7/h4-6,11,15H,7-10,12H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).