2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H20F3N3O — CID 139360642

IUPAC2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1C[C@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F3N3O/c1-13(9-20-14(2)11-26-27-20)15-5-3-6-16(10-15)28-12-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyGMIRANOMNJMBFI-ZDUSSCGKSA-N
MW399.42 g/mol
LogP5.24
Rot. Bonds4

About 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360642) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360642
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1C[C@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F3N3O/c1-13(9-20-14(2)11-26-27-20)15-5-3-6-16(10-15)28-12-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyGMIRANOMNJMBFI-ZDUSSCGKSA-N
XLogP5.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-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

2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
N-(1-benzylpyrazol-4-yl)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 73293782
2a-[4-(1,4,6,7-Tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 18377415
N-[3-(1H-indazol-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 50997019
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138788
N-(2-hydroxyethyl)-3-methyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]benzamide
CID 89783092
N-(1-benzylpyrazol-4-yl)-6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037453
3-(4-fluorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238989
(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118959784
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118960328
(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
CID 127031446
2-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 129052051

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360642) is 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1cn[nH]c1C[C@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GMIRANOMNJMBFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-13(9-20-14(2)11-26-27-20)15-5-3-6-16(10-15)28-12-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 399.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).