N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C18H23F3N4O3S — CID 55693687

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H23F3N4O3S/c1-4-29(27,28)24(3)10-6-9-22-17(26)16-12-23-25(13(16)2)15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,22,26)
InChIKeyUVOZHCCZCVJPOG-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.60
Rot. Bonds8

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55693687) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55693687
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H23F3N4O3S/c1-4-29(27,28)24(3)10-6-9-22-17(26)16-12-23-25(13(16)2)15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,22,26)
InChIKeyUVOZHCCZCVJPOG-UHFFFAOYSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55893687
5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55716702
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36746441
5-methyl-N-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30768894
5-methyl-N-(2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36701413
N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 71908614
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55693687) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is UVOZHCCZCVJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-4-29(27,28)24(3)10-6-9-22-17(26)16-12-23-25(13(16)2)15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,22,26).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55693687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).