N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide

C17H19F3N6O3S — CID 141259666

IUPACN-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1[nH]ncc1C1=NNC(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N6O3S/c1-30(28,29)23-7-3-6-21-15-12(9-22-25-15)14-13(16(27)26-24-14)10-4-2-5-11(8-10)17(18,19)20/h2,4-5,8-9,13,23H,3,6-7H2,1H3,(H,26,27)(H2,21,22,25)
InChIKeyOGYLQLYQHMYQCB-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.40
Rot. Bonds8

About N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide

N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide (PubChem CID 141259666) has the molecular formula C17H19F3N6O3S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide
PubChem CID141259666
Molecular FormulaC17H19F3N6O3S
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC NameN-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1[nH]ncc1C1=NNC(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N6O3S/c1-30(28,29)23-7-3-6-21-15-12(9-22-25-15)14-13(16(27)26-24-14)10-4-2-5-11(8-10)17(18,19)20/h2,4-5,8-9,13,23H,3,6-7H2,1H3,(H,26,27)(H2,21,22,25)
InChIKeyOGYLQLYQHMYQCB-UHFFFAOYSA-N
XLogP1.40
TPSA128.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
CID 141259636
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 79496945
N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
CID 90910716
N-(4-ethyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 104621164
4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135636067
2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
CID 105424032
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
N-[2-(methanesulfonamido)ethyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113061471
N-[3-[(2-amino-4-pyridinyl)amino]propyl]methanesulfonamide
CID 106331979
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
1,1,1-trifluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]methanesulfonamide
CID 62040916

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide (CID 141259666) is N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1[nH]ncc1C1=NNC(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide?
The InChIKey is OGYLQLYQHMYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3S/c1-30(28,29)23-7-3-6-21-15-12(9-22-25-15)14-13(16(27)26-24-14)10-4-2-5-11(8-10)17(18,19)20/h2,4-5,8-9,13,23H,3,6-7H2,1H3,(H,26,27)(H2,21,22,25).
What are the key properties of N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide?
N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 141259666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).