7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C9H10F3N3O — CID 171493031

IUPAC7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C9H10F3N3O/c1-13-5-3-2-4-6(9(10,11)12)8(16)15-14-7(4)5/h5,13H,2-3H2,1H3,(H,15,16)
InChIKeyKTRVHCBZFGNXIN-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.00
Rot. Bonds1

About 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493031) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493031
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C9H10F3N3O/c1-13-5-3-2-4-6(9(10,11)12)8(16)15-14-7(4)5/h5,13H,2-3H2,1H3,(H,15,16)
InChIKeyKTRVHCBZFGNXIN-UHFFFAOYSA-N
XLogP1.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493031) is 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is KTRVHCBZFGNXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-13-5-3-2-4-6(9(10,11)12)8(16)15-14-7(4)5/h5,13H,2-3H2,1H3,(H,15,16).
What are the key properties of 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 233.19 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).