5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)

C17H23F6N5O5 — CID 171321224

IUPAC5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1CC1CCNC1
InChIInChI=1S/C13H21N5O.2C2HF3O2/c19-13-7-12(17-5-3-14-4-6-17)9-16-18(13)10-11-1-2-15-8-11;2*3-2(4,5)1(6)7/h7,9,11,14-15H,1-6,8,10H2;2*(H,6,7)
InChIKeyKTOGBERYJQCNDI-UHFFFAOYSA-N
MW491.39 g/mol
LogP0.53
Rot. Bonds3

About 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)

5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321224) has the molecular formula C17H23F6N5O5 and a molecular weight of 491.39 g/mol. Its IUPAC name is 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321224
Molecular FormulaC17H23F6N5O5
Molecular Weight491.39 g/mol
Exact Mass491.16
IUPAC Name5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1CC1CCNC1
InChIInChI=1S/C13H21N5O.2C2HF3O2/c19-13-7-12(17-5-3-14-4-6-17)9-16-18(13)10-11-1-2-15-8-11;2*3-2(4,5)1(6)7/h7,9,11,14-15H,1-6,8,10H2;2*(H,6,7)
InChIKeyKTOGBERYJQCNDI-UHFFFAOYSA-N
XLogP0.53
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 171321224) is 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1CC1CCNC1.
What is the InChIKey of 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KTOGBERYJQCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O.2C2HF3O2/c19-13-7-12(17-5-3-14-4-6-17)9-16-18(13)10-11-1-2-15-8-11;2*3-2(4,5)1(6)7/h7,9,11,14-15H,1-6,8,10H2;2*(H,6,7).
What are the key properties of 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid)?
5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-yl-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).