1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C28H26F3N5O — CID 23646175

IUPAC1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(N)c4)c3C2=O)cc1
InChIInChI=1S/C28H26F3N5O/c1-34(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)35-15-14-24-25(27(35)37)36(33-26(24)28(29,30)31)22-8-5-7-20(32)16-22/h3-13,16H,14-15,17,32H2,1-2H3
InChIKeyVEQXNYMNICHOPH-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.40
Rot. Bonds5

About 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646175) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID23646175
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(N)c4)c3C2=O)cc1
InChIInChI=1S/C28H26F3N5O/c1-34(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)35-15-14-24-25(27(35)37)36(33-26(24)28(29,30)31)22-8-5-7-20(32)16-22/h3-13,16H,14-15,17,32H2,1-2H3
InChIKeyVEQXNYMNICHOPH-UHFFFAOYSA-N
XLogP5.40
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[6-{2'-[(Dimethylamino)methyl]biphenyl-4-Yl}-7-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Pyrazolo[3,4-C]pyridin-1-Yl]benzamide
CID 9549214
3-{6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzamide
CID 12988920
2-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]benzene-1-sulfonamide
CID 23646171
1-(3-(5-Oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one
CID 135740054
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 10623965
N-methyl-N-(2-phenylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
CID 24826946
2-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]benzamide
CID 23646172
3-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]benzonitrile
CID 23646173
6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(3-nitrophenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646174
N-{3-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}acetamide
CID 23646176
{3-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}urea
CID 23646177
N-{3-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}methanesulfonamide
CID 23646178

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646175) is 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(N)c4)c3C2=O)cc1.
What is the InChIKey of 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is VEQXNYMNICHOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-34(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)35-15-14-24-25(27(35)37)36(33-26(24)28(29,30)31)22-8-5-7-20(32)16-22/h3-13,16H,14-15,17,32H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 505.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).