5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

C17H17F6N5O3 — CID 154886410

IUPAC5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H16F3N5O.C2HF3O2/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22;3-2(4,5)1(6)7/h1-2,7-9,19H,3-6,10H2;(H,6,7)
InChIKeyBZWWPHXNSHMSRG-UHFFFAOYSA-N
MW453.34 g/mol
LogP1.75
Rot. Bonds3

About 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154886410) has the molecular formula C17H17F6N5O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID154886410
Molecular FormulaC17H17F6N5O3
Molecular Weight453.34 g/mol
Exact Mass453.12
IUPAC Name5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H16F3N5O.C2HF3O2/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22;3-2(4,5)1(6)7/h1-2,7-9,19H,3-6,10H2;(H,6,7)
InChIKeyBZWWPHXNSHMSRG-UHFFFAOYSA-N
XLogP1.75
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 171687015
2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154888488
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-piperazin-1-ylpyridazin-3-one
CID 29219667
4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 87595026
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
(2S)-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 168510113
N-methyl-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 154900256
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
CID 44536915
2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-piperazin-1-ylpyridazin-3-one
CID 56886211
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048542

Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 154886410) is 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BZWWPHXNSHMSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O.C2HF3O2/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22;3-2(4,5)1(6)7/h1-2,7-9,19H,3-6,10H2;(H,6,7).
What are the key properties of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).