N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H22F3N5O3 — CID 70684699

IUPACN-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1
InChIInChI=1S/C20H22F3N5O3/c1-10(2)15(16(29)11-6-7-13-14(8-11)27-31-26-13)25-18(30)12-9-24-28(19(3,4)5)17(12)20(21,22)23/h6-10,15H,1-5H3,(H,25,30)
InChIKeyQZOIMDCJCAKBGQ-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.83
Rot. Bonds5

About N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 70684699) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID70684699
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC NameN-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1
InChIInChI=1S/C20H22F3N5O3/c1-10(2)15(16(29)11-6-7-13-14(8-11)27-31-26-13)25-18(30)12-9-24-28(19(3,4)5)17(12)20(21,22)23/h6-10,15H,1-5H3,(H,25,30)
InChIKeyQZOIMDCJCAKBGQ-UHFFFAOYSA-N
XLogP3.83
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 70684699) is N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)C(NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1.
What is the InChIKey of N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QZOIMDCJCAKBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-10(2)15(16(29)11-6-7-13-14(8-11)27-31-26-13)25-18(30)12-9-24-28(19(3,4)5)17(12)20(21,22)23/h6-10,15H,1-5H3,(H,25,30).
What are the key properties of N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,1,3-benzoxadiazol-5-yl)-3-methyl-1-oxobutan-2-yl]-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).