N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H26F3N3O3S — CID 155456646

IUPACN-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC=C/C(=C\C)CN(CCC1CC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H26F3N3O3S/c1-5-13(6-2)11-25(8-7-14-10-18(3,4)29(27,28)12-14)17(26)15-9-16(24-23-15)19(20,21)22/h5-6,9,14H,1,7-8,10-12H2,2-4H3,(H,23,24)/b13-6+
InChIKeyGFEUUDNCSUOQEO-AWNIVKPZSA-N
MW433.50 g/mol
LogP3.61
Rot. Bonds7

About N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 155456646) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID155456646
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC NameN-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC=C/C(=C\C)CN(CCC1CC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H26F3N3O3S/c1-5-13(6-2)11-25(8-7-14-10-18(3,4)29(27,28)12-14)17(26)15-9-16(24-23-15)19(20,21)22/h5-6,9,14H,1,7-8,10-12H2,2-4H3,(H,23,24)/b13-6+
InChIKeyGFEUUDNCSUOQEO-AWNIVKPZSA-N
XLogP3.61
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 155456646) is N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is C=C/C(=C\C)CN(CCC1CC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is GFEUUDNCSUOQEO-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-5-13(6-2)11-25(8-7-14-10-18(3,4)29(27,28)12-14)17(26)15-9-16(24-23-15)19(20,21)22/h5-6,9,14H,1,7-8,10-12H2,2-4H3,(H,23,24)/b13-6+.
What are the key properties of N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5-dimethyl-1,1-dioxothiolan-3-yl)ethyl]-N-[(E)-2-ethenylbut-2-enyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).