1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C21H19F3N4O3 — CID 138585301

IUPAC1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCc1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c(=O)n(C)c1
InChIInChI=1S/C21H19F3N4O3/c1-12-10-17(20(30)27(2)11-12)25-18-15-4-3-5-16(15)19(29)28(26-18)13-6-8-14(9-7-13)31-21(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyGOZIQBZKPXGNDW-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.37
Rot. Bonds4

About 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585301) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID138585301
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCc1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c(=O)n(C)c1
InChIInChI=1S/C21H19F3N4O3/c1-12-10-17(20(30)27(2)11-12)25-18-15-4-3-5-16(15)19(29)28(26-18)13-6-8-14(9-7-13)31-21(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyGOZIQBZKPXGNDW-UHFFFAOYSA-N
XLogP3.37
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585301) is 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is Cc1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c(=O)n(C)c1.
What is the InChIKey of 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is GOZIQBZKPXGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12-10-17(20(30)27(2)11-12)25-18-15-4-3-5-16(15)19(29)28(26-18)13-6-8-14(9-7-13)31-21(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 432.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 138585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).