3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

C21H25BrF3N3O2 — CID 66698158

IUPAC3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(Br)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H25BrF3N3O2/c1-20(2,3)17-11-18(28(27(17)4)12-16-6-5-7-30-16)26-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h8-11,16H,5-7,12H2,1-4H3/b26-18+/t16-/m1/s1
InChIKeyBODUZWAOIIOPCK-AGQAJRSWSA-N
MW488.35 g/mol
LogP4.83
Rot. Bonds3

About 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (PubChem CID 66698158) has the molecular formula C21H25BrF3N3O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
PubChem CID66698158
Molecular FormulaC21H25BrF3N3O2
Molecular Weight488.35 g/mol
Exact Mass487.11
IUPAC Name3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(Br)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H25BrF3N3O2/c1-20(2,3)17-11-18(28(27(17)4)12-16-6-5-7-30-16)26-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h8-11,16H,5-7,12H2,1-4H3/b26-18+/t16-/m1/s1
InChIKeyBODUZWAOIIOPCK-AGQAJRSWSA-N
XLogP4.83
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
CID 66643144
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643169
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 87421350
methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate
CID 66698209
2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643078
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-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide
CID 87087536
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (CID 66698158) is 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(Br)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1.
What is the InChIKey of 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The InChIKey is BODUZWAOIIOPCK-AGQAJRSWSA-N. The full InChI is InChI=1S/C21H25BrF3N3O2/c1-20(2,3)17-11-18(28(27(17)4)12-16-6-5-7-30-16)26-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h8-11,16H,5-7,12H2,1-4H3/b26-18+/t16-/m1/s1.
What are the key properties of 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide has a molecular weight of 488.35 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66698158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).