N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide

C24H26F3N3O3S — CID 54273659

IUPACN-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1nn(CC)c(C=O)c1Cc1ccc(-c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O3S/c1-3-5-11-21-20(23(16-31)30(4-2)28-21)14-17-12-13-19(18-9-7-6-8-10-18)22(15-17)29-34(32,33)24(25,26)27/h6-10,12-13,15-16,29H,3-5,11,14H2,1-2H3
InChIKeyRLWVZXZSIUFBOL-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.58
Rot. Bonds10

About N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 54273659) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID54273659
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC NameN-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1nn(CC)c(C=O)c1Cc1ccc(-c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O3S/c1-3-5-11-21-20(23(16-31)30(4-2)28-21)14-17-12-13-19(18-9-7-6-8-10-18)22(15-17)29-34(32,33)24(25,26)27/h6-10,12-13,15-16,29H,3-5,11,14H2,1-2H3
InChIKeyRLWVZXZSIUFBOL-UHFFFAOYSA-N
XLogP5.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
CID 67869444
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67921124
N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67869258
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67921200
5-[[4-butyl-2-methyl-6-oxo-1-(quinolin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174587883
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 174602778
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
CID 67868899
5-[[4-butyl-1-(2-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175263099

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 54273659) is N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide is CCCCc1nn(CC)c(C=O)c1Cc1ccc(-c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is RLWVZXZSIUFBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c1-3-5-11-21-20(23(16-31)30(4-2)28-21)14-17-12-13-19(18-9-7-6-8-10-18)22(15-17)29-34(32,33)24(25,26)27/h6-10,12-13,15-16,29H,3-5,11,14H2,1-2H3.
What are the key properties of N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 493.55 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-butyl-1-ethyl-5-formylpyrazol-4-yl)methyl]-2-phenylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 54273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).