N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide

C25H29F2N3O3S — CID 70816100

IUPACN-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29F2N3O3S/c1-16(17-6-7-18(22(27)12-17)15-34(5,32)33)24(31)28-14-21-13-23(25(2,3)4)29-30(21)20-10-8-19(26)9-11-20/h6-13,16H,14-15H2,1-5H3,(H,28,31)
InChIKeyWAFAZWNYFVGSSV-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.41
Rot. Bonds7

About N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide

N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide (PubChem CID 70816100) has the molecular formula C25H29F2N3O3S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
PubChem CID70816100
Molecular FormulaC25H29F2N3O3S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29F2N3O3S/c1-16(17-6-7-18(22(27)12-17)15-34(5,32)33)24(31)28-14-21-13-23(25(2,3)4)29-30(21)20-10-8-19(26)9-11-20/h6-13,16H,14-15H2,1-5H3,(H,28,31)
InChIKeyWAFAZWNYFVGSSV-UHFFFAOYSA-N
XLogP4.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
N-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
CID 57336041
N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide?
The IUPAC name of N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide (CID 70816100) is N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide?
The canonical SMILES for N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide?
The InChIKey is WAFAZWNYFVGSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3S/c1-16(17-6-7-18(22(27)12-17)15-34(5,32)33)24(31)28-14-21-13-23(25(2,3)4)29-30(21)20-10-8-19(26)9-11-20/h6-13,16H,14-15H2,1-5H3,(H,28,31).
What are the key properties of N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide?
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide has a molecular weight of 489.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide is sourced from PubChem (CID 70816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).