1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine

C23H23F3N6O2 — CID 58538774

IUPAC1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine
SMILESC/N=c1\ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cn1O
InChIInChI=1S/C23H23F3N6O2/c1-14-11-18(29-31(14)12-15-5-10-19(27-4)32(33)13-15)21-28-20(30-34-21)16-6-8-17(9-7-16)22(2,3)23(24,25)26/h5-11,13,33H,12H2,1-4H3/b27-19+
InChIKeyLXRVNRFRGCOHNZ-ZXVVBBHZSA-N
MW472.47 g/mol
LogP4.37
Rot. Bonds5

About 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine

1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine (PubChem CID 58538774) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine.

Molecular Properties

Compound Name1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine
PubChem CID58538774
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine
SMILESC/N=c1\ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cn1O
InChIInChI=1S/C23H23F3N6O2/c1-14-11-18(29-31(14)12-15-5-10-19(27-4)32(33)13-15)21-28-20(30-34-21)16-6-8-17(9-7-16)22(2,3)23(24,25)26/h5-11,13,33H,12H2,1-4H3/b27-19+
InChIKeyLXRVNRFRGCOHNZ-ZXVVBBHZSA-N
XLogP4.37
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine with MolForge

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Related Compounds

5-(4-bromo-1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742607
5-[4-[1-[5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 56848641
5-[4-[1-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 68075192
[5-[6-[4-Phenyl-4-(trifluoromethyl)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol
CID 124192489
3-ethyl-5-[5-(1-ethyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1H-pyridin-2-one
CID 136147416
CID 137657767
CID 137657767
1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
(S)-2-amino-N-(3-(5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574240
5-[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742608
5-(4-bromo-1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742650
N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162658526

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine?
The IUPAC name of 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine (CID 58538774) is 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine.
What is the SMILES notation for 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine?
The canonical SMILES for 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine is C/N=c1\ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cn1O.
What is the InChIKey of 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine?
The InChIKey is LXRVNRFRGCOHNZ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-14-11-18(29-31(14)12-15-5-10-19(27-4)32(33)13-15)21-28-20(30-34-21)16-6-8-17(9-7-16)22(2,3)23(24,25)26/h5-11,13,33H,12H2,1-4H3/b27-19+.
What are the key properties of 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine?
1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine has a molecular weight of 472.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-methyl-5-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-imine is sourced from PubChem (CID 58538774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).