3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one

C14H15F3N4O — CID 78223199

IUPAC3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(C)NNC(=O)C2NN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-7-11-8(2)21(20-12(11)13(22)19-18-7)10-5-3-4-9(6-10)14(15,16)17/h3-7,12,18,20H,1-2H3,(H,19,22)
InChIKeyGIRAMTCWLFKLCM-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.70
Rot. Bonds1

About 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one

3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 78223199) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one
PubChem CID78223199
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(C)NNC(=O)C2NN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-7-11-8(2)21(20-12(11)13(22)19-18-7)10-5-3-4-9(6-10)14(15,16)17/h3-7,12,18,20H,1-2H3,(H,19,22)
InChIKeyGIRAMTCWLFKLCM-UHFFFAOYSA-N
XLogP1.70
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,5-dihydropyrazole-4-carboxylate
CID 67313963
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
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3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 134116227
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]piperidin-4-one
CID 79396754
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one (CID 78223199) is 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one is CC1=C2C(C)NNC(=O)C2NN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is GIRAMTCWLFKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-7-11-8(2)21(20-12(11)13(22)19-18-7)10-5-3-4-9(6-10)14(15,16)17/h3-7,12,18,20H,1-2H3,(H,19,22).
What are the key properties of 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one?
3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 312.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 78223199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).