3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)

C19H22F6N6O4 — CID 154885181

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)nc1
InChIInChI=1S/C15H20N6.2C2HF3O2/c1-3-12-13(4-1)18-19-14(12)11-20-7-9-21(10-8-20)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,5-6H,1,3-4,7-11H2,(H,18,19);2*(H,6,7)
InChIKeyNIRKNKOKUPHFQA-UHFFFAOYSA-N
MW512.41 g/mol
LogP2.28
Rot. Bonds3

About 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885181) has the molecular formula C19H22F6N6O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885181
Molecular FormulaC19H22F6N6O4
Molecular Weight512.41 g/mol
Exact Mass512.16
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)nc1
InChIInChI=1S/C15H20N6.2C2HF3O2/c1-3-12-13(4-1)18-19-14(12)11-20-7-9-21(10-8-20)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,5-6H,1,3-4,7-11H2,(H,18,19);2*(H,6,7)
InChIKeyNIRKNKOKUPHFQA-UHFFFAOYSA-N
XLogP2.28
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid) (CID 154885181) is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)nc1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NIRKNKOKUPHFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.2C2HF3O2/c1-3-12-13(4-1)18-19-14(12)11-20-7-9-21(10-8-20)15-16-5-2-6-17-15;2*3-2(4,5)1(6)7/h2,5-6H,1,3-4,7-11H2,(H,18,19);2*(H,6,7).
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 512.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).