1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C15H13F3N4O — CID 142653978

IUPAC1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCc1nn(C)c2c1N=C(c1ccc(C(F)(F)F)cc1)CNC2=O
InChIInChI=1S/C15H13F3N4O/c1-8-12-13(22(2)21-8)14(23)19-7-11(20-12)9-3-5-10(6-4-9)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,23)
InChIKeyHYICFKPHFNIUAE-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.61
Rot. Bonds1

About 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 142653978) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID142653978
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCc1nn(C)c2c1N=C(c1ccc(C(F)(F)F)cc1)CNC2=O
InChIInChI=1S/C15H13F3N4O/c1-8-12-13(22(2)21-8)14(23)19-7-11(20-12)9-3-5-10(6-4-9)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,23)
InChIKeyHYICFKPHFNIUAE-UHFFFAOYSA-N
XLogP2.61
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole;hydrochloride
CID 156537428
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 117127653
(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 17400120
5-ethyl-1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazole
CID 70791508
7-(2,4-difluorophenyl)-6-methyl-2-[4-(trifluoromethyl)phenyl]-3H-imidazo[2,1-e]pyrazole
CID 141350142
7-[4-(trifluoromethyl)phenyl]-2,3-dihydroisoindol-1-one
CID 15315314
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 130182854
6-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091914
2,5-bis(4-methoxyphenyl)-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazole
CID 53244019
3-methyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282010
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135966488

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 142653978) is 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is Cc1nn(C)c2c1N=C(c1ccc(C(F)(F)F)cc1)CNC2=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is HYICFKPHFNIUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-8-12-13(22(2)21-8)14(23)19-7-11(20-12)9-3-5-10(6-4-9)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,23).
What are the key properties of 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 322.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 142653978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).