N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide

C20H23N5O3S — CID 56534380

IUPACN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(CS(C)(=O)=O)c2)n(-c2ncccn2)n1
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)16-12-17(25(24-16)19-21-9-6-10-22-19)23-18(26)15-8-5-7-14(11-15)13-29(4,27)28/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyOQFXHJVNAZEOCH-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.76
Rot. Bonds5

About N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide

N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide (PubChem CID 56534380) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
PubChem CID56534380
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(CS(C)(=O)=O)c2)n(-c2ncccn2)n1
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)16-12-17(25(24-16)19-21-9-6-10-22-19)23-18(26)15-8-5-7-14(11-15)13-29(4,27)28/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyOQFXHJVNAZEOCH-UHFFFAOYSA-N
XLogP2.76
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(dimethylsulfamoyl)benzamide
CID 56573549
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 56573611
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-methylthiophene-2-carboxamide
CID 154747614
(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56570299
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 56570632
N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166741
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 56534371
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 56573444
N-[3-(diethylcarbamoyl)phenyl]-3-(methylsulfonylmethyl)benzamide
CID 26313396
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 56550578
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(methylsulfonylmethyl)benzamide
CID 43072017

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide (CID 56534380) is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cccc(CS(C)(=O)=O)c2)n(-c2ncccn2)n1.
What is the InChIKey of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide?
The InChIKey is OQFXHJVNAZEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-20(2,3)16-12-17(25(24-16)19-21-9-6-10-22-19)23-18(26)15-8-5-7-14(11-15)13-29(4,27)28/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide?
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 56534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).