N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide

C24H32F3N3O2 — CID 67546531

IUPACN-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
SMILESCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2C=CC(C)(C)O)cc(C(C)(C)C)n1C
InChIInChI=1S/C24H32F3N3O2/c1-8-13-30-20(15-19(29(30)7)22(2,3)4)28-21(31)18-14-17(24(25,26)27)10-9-16(18)11-12-23(5,6)32/h9-12,14-15,32H,8,13H2,1-7H3/b12-11?,28-20-
InChIKeyAHFHTUDKIWZAGG-RJJPHMGLSA-N
MW451.53 g/mol
LogP5.08
Rot. Bonds5

About N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide

N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide (PubChem CID 67546531) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
PubChem CID67546531
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC NameN-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
SMILESCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2C=CC(C)(C)O)cc(C(C)(C)C)n1C
InChIInChI=1S/C24H32F3N3O2/c1-8-13-30-20(15-19(29(30)7)22(2,3)4)28-21(31)18-14-17(24(25,26)27)10-9-16(18)11-12-23(5,6)32/h9-12,14-15,32H,8,13H2,1-7H3/b12-11?,28-20-
InChIKeyAHFHTUDKIWZAGG-RJJPHMGLSA-N
XLogP5.08
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
CID 66697700
N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67545553
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 66643176
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
CID 66643166
[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 46929146
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 66643266
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643186

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide (CID 67546531) is N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide is CCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2C=CC(C)(C)O)cc(C(C)(C)C)n1C.
What is the InChIKey of N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?
The InChIKey is AHFHTUDKIWZAGG-RJJPHMGLSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-8-13-30-20(15-19(29(30)7)22(2,3)4)28-21(31)18-14-17(24(25,26)27)10-9-16(18)11-12-23(5,6)32/h9-12,14-15,32H,8,13H2,1-7H3/b12-11?,28-20-.
What are the key properties of N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?
N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide has a molecular weight of 451.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67546531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).