N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide

C25H34F3N3O2 — CID 66697700

IUPACN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2/C=C/C(C)(C)O)cc(C(C)(C)C)n1C
InChIInChI=1S/C25H34F3N3O2/c1-8-9-14-31-21(16-20(30(31)7)23(2,3)4)29-22(32)19-15-18(25(26,27)28)11-10-17(19)12-13-24(5,6)33/h10-13,15-16,33H,8-9,14H2,1-7H3/b13-12+,29-21-
InChIKeyBQLGNDREXHJJNW-AMVUQDNSSA-N
MW465.56 g/mol
LogP5.47
Rot. Bonds6

About N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide (PubChem CID 66697700) has the molecular formula C25H34F3N3O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
PubChem CID66697700
Molecular FormulaC25H34F3N3O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC NameN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2/C=C/C(C)(C)O)cc(C(C)(C)C)n1C
InChIInChI=1S/C25H34F3N3O2/c1-8-9-14-31-21(16-20(30(31)7)23(2,3)4)29-22(32)19-15-18(25(26,27)28)11-10-17(19)12-13-24(5,6)33/h10-13,15-16,33H,8-9,14H2,1-7H3/b13-12+,29-21-
InChIKeyBQLGNDREXHJJNW-AMVUQDNSSA-N
XLogP5.47
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
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N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
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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
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N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
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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
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2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
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N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
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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-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide (CID 66697700) is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2/C=C/C(C)(C)O)cc(C(C)(C)C)n1C.
What is the InChIKey of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BQLGNDREXHJJNW-AMVUQDNSSA-N. The full InChI is InChI=1S/C25H34F3N3O2/c1-8-9-14-31-21(16-20(30(31)7)23(2,3)4)29-22(32)19-15-18(25(26,27)28)11-10-17(19)12-13-24(5,6)33/h10-13,15-16,33H,8-9,14H2,1-7H3/b13-12+,29-21-.
What are the key properties of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide?
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide has a molecular weight of 465.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66697700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).