2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

C24H20F3N5O4 — CID 175266203

IUPAC2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCC(Nc1nn(C)c(=O)c2ccc(-c3ccn(C)c(=O)c3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N5O4/c1-13(16-8-17(24(25,26)27)12-18(9-16)32(35)36)28-22-20-10-14(15-6-7-30(2)21(33)11-15)4-5-19(20)23(34)31(3)29-22/h4-13H,1-3H3,(H,28,29)
InChIKeyNVUMQEQZDKLVHC-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.40
Rot. Bonds5

About 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (PubChem CID 175266203) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
PubChem CID175266203
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Name2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCC(Nc1nn(C)c(=O)c2ccc(-c3ccn(C)c(=O)c3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N5O4/c1-13(16-8-17(24(25,26)27)12-18(9-16)32(35)36)28-22-20-10-14(15-6-7-30(2)21(33)11-15)4-5-19(20)23(34)31(3)29-22/h4-13H,1-3H3,(H,28,29)
InChIKeyNVUMQEQZDKLVHC-UHFFFAOYSA-N
XLogP4.40
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175375118
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
CID 175455578
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175498908
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720
3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
CID 34059052
6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
CID 175266213
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The IUPAC name of 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (CID 175266203) is 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.
What is the SMILES notation for 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The canonical SMILES for 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is CC(Nc1nn(C)c(=O)c2ccc(-c3ccn(C)c(=O)c3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The InChIKey is NVUMQEQZDKLVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-13(16-8-17(24(25,26)27)12-18(9-16)32(35)36)28-22-20-10-14(15-6-7-30(2)21(33)11-15)4-5-19(20)23(34)31(3)29-22/h4-13H,1-3H3,(H,28,29).
What are the key properties of 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one has a molecular weight of 499.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is sourced from PubChem (CID 175266203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).