N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C25H33F3N4O4S — CID 66643186

IUPACN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n1CC1CC1
InChIInChI=1S/C25H33F3N4O4S/c1-24(2,3)21-13-22(31(30(21)4)14-16-6-7-16)29-23(33)19-12-17(25(26,27)28)8-9-20(19)36-15-18-10-11-32(18)37(5,34)35/h8-9,12-13,16,18H,6-7,10-11,14-15H2,1-5H3/b29-22+/t18-/m0/s1
InChIKeyUMXBMYRIOOIYCB-ACHOBXPXSA-N
MW542.62 g/mol
LogP3.71
Rot. Bonds7

About N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643186) has the molecular formula C25H33F3N4O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
PubChem CID66643186
Molecular FormulaC25H33F3N4O4S
Molecular Weight542.62 g/mol
Exact Mass542.22
IUPAC NameN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n1CC1CC1
InChIInChI=1S/C25H33F3N4O4S/c1-24(2,3)21-13-22(31(30(21)4)14-16-6-7-16)29-23(33)19-12-17(25(26,27)28)8-9-20(19)36-15-18-10-11-32(18)37(5,34)35/h8-9,12-13,16,18H,6-7,10-11,14-15H2,1-5H3/b29-22+/t18-/m0/s1
InChIKeyUMXBMYRIOOIYCB-ACHOBXPXSA-N
XLogP3.71
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-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-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
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-(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-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
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-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-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 66643186) is N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is UMXBMYRIOOIYCB-ACHOBXPXSA-N. The full InChI is InChI=1S/C25H33F3N4O4S/c1-24(2,3)21-13-22(31(30(21)4)14-16-6-7-16)29-23(33)19-12-17(25(26,27)28)8-9-20(19)36-15-18-10-11-32(18)37(5,34)35/h8-9,12-13,16,18H,6-7,10-11,14-15H2,1-5H3/b29-22+/t18-/m0/s1.
What are the key properties of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 542.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).