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

C19H24F6N6O4 — CID 154889636

IUPAC2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccnn1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6.2C2HF3O2/c1-14-4-7-18-21(14)9-3-8-19-10-12-20(13-11-19)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,4-7H,3,8-13H2,1H3;2*(H,6,7)
InChIKeyHUDAQWRHGWROQZ-UHFFFAOYSA-N
MW514.43 g/mol
LogP2.46
Rot. Bonds5

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

2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889636) has the molecular formula C19H24F6N6O4 and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889636
Molecular FormulaC19H24F6N6O4
Molecular Weight514.43 g/mol
Exact Mass514.18
IUPAC Name2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccnn1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6.2C2HF3O2/c1-14-4-7-18-21(14)9-3-8-19-10-12-20(13-11-19)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,4-7H,3,8-13H2,1H3;2*(H,6,7)
InChIKeyHUDAQWRHGWROQZ-UHFFFAOYSA-N
XLogP2.46
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154889636) is 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1ccnn1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HUDAQWRHGWROQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.2C2HF3O2/c1-14-4-7-18-21(14)9-3-8-19-10-12-20(13-11-19)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,4-7H,3,8-13H2,1H3;2*(H,6,7).
What are the key properties of 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).