2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H21F3N6O — CID 126914459

IUPAC2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCC2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-4-5-22-17(23-15)26-9-6-25(7-10-26)8-11-27-16(28)12-13-2-1-3-14(13)24-27/h4-5,12H,1-3,6-11H2
InChIKeyMDANRBNHVFCCQS-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126914459) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126914459
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCC2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-4-5-22-17(23-15)26-9-6-25(7-10-26)8-11-27-16(28)12-13-2-1-3-14(13)24-27/h4-5,12H,1-3,6-11H2
InChIKeyMDANRBNHVFCCQS-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridazin-3(2H)-one
CID 91631493
2-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 91631519
5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one
CID 56880788
6-Cyclopropyl-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126927319
4-Methyl-2-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 21830765
(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 71765253
4,4,4-Trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 123441424
Ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one
CID 142878786
N-methyl-1-oxo-2-prop-2-enyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-7H-cyclopenta[c]pyridine-4-carboxamide
CID 149208178
Ethane;1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250016
1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250052
1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250065

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126914459) is 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(c3nccc(C(F)(F)F)n3)CC1)CCC2.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is MDANRBNHVFCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)15-4-5-22-17(23-15)26-9-6-25(7-10-26)8-11-27-16(28)12-13-2-1-3-14(13)24-27/h4-5,12H,1-3,6-11H2.
What are the key properties of 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 394.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126914459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).