N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide

C23H29F6N3O3 — CID 87087429

IUPACN-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1CCC(F)(F)F
InChIInChI=1S/C23H29F6N3O3/c1-20(2,3)17-12-18(32(31(17)6)10-9-22(24,25)26)30-19(33)15-11-14(23(27,28)29)7-8-16(15)35-13-21(4,5)34/h7-8,11-12,34H,9-10,13H2,1-6H3/b30-18-
InChIKeyDKGFGQROAHMVCL-YKQZZPSBSA-N
MW509.49 g/mol
LogP4.99
Rot. Bonds6

About N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide (PubChem CID 87087429) has the molecular formula C23H29F6N3O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
PubChem CID87087429
Molecular FormulaC23H29F6N3O3
Molecular Weight509.49 g/mol
Exact Mass509.21
IUPAC NameN-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1CCC(F)(F)F
InChIInChI=1S/C23H29F6N3O3/c1-20(2,3)17-12-18(32(31(17)6)10-9-22(24,25)26)30-19(33)15-11-14(23(27,28)29)7-8-16(15)35-13-21(4,5)34/h7-8,11-12,34H,9-10,13H2,1-6H3/b30-18-
InChIKeyDKGFGQROAHMVCL-YKQZZPSBSA-N
XLogP4.99
TPSA68.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720
[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 46929146
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-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 66643176
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-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67546531
(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
CID 68555588
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643186
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
2-(azetidin-3-ylmethoxy)-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643030
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
CID 66697700

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide (CID 87087429) is N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1CCC(F)(F)F.
What is the InChIKey of N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is DKGFGQROAHMVCL-YKQZZPSBSA-N. The full InChI is InChI=1S/C23H29F6N3O3/c1-20(2,3)17-12-18(32(31(17)6)10-9-22(24,25)26)30-19(33)15-11-14(23(27,28)29)7-8-16(15)35-13-21(4,5)34/h7-8,11-12,34H,9-10,13H2,1-6H3/b30-18-.
What are the key properties of N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 509.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87087429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).