2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

C18H22F6N6O4 — CID 154892895

IUPAC2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C)c(N2CCN(Cc3ccn[nH]3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6.2C2HF3O2/c1-11-9-15-12(2)14(17-11)20-7-5-19(6-8-20)10-13-3-4-16-18-13;2*3-2(4,5)1(6)7/h3-4,9H,5-8,10H2,1-2H3,(H,16,18);2*(H,6,7)
InChIKeyRPTOYARPJLHJJJ-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.41
Rot. Bonds3

About 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154892895) has the molecular formula C18H22F6N6O4 and a molecular weight of 500.40 g/mol. Its IUPAC name is 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154892895
Molecular FormulaC18H22F6N6O4
Molecular Weight500.40 g/mol
Exact Mass500.16
IUPAC Name2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C)c(N2CCN(Cc3ccn[nH]3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6.2C2HF3O2/c1-11-9-15-12(2)14(17-11)20-7-5-19(6-8-20)10-13-3-4-16-18-13;2*3-2(4,5)1(6)7/h3-4,9H,5-8,10H2,1-2H3,(H,16,18);2*(H,6,7)
InChIKeyRPTOYARPJLHJJJ-UHFFFAOYSA-N
XLogP2.41
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 154892895) is 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(C)c(N2CCN(Cc3ccn[nH]3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPTOYARPJLHJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6.2C2HF3O2/c1-11-9-15-12(2)14(17-11)20-7-5-19(6-8-20)10-13-3-4-16-18-13;2*3-2(4,5)1(6)7/h3-4,9H,5-8,10H2,1-2H3,(H,16,18);2*(H,6,7).
What are the key properties of 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154892895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).