N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C23H30F3N3O3S — CID 155019520

IUPACN-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC=C/C=C\C=C(/C=C)CN(CCC1CCC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C23H30F3N3O3S/c1-5-7-8-9-17(6-2)15-29(21(30)19-14-20(28-27-19)23(24,25)26)13-11-18-10-12-22(3,4)33(31,32)16-18/h5-9,14,18H,1-2,10-13,15-16H2,3-4H3,(H,27,28)/b8-7-,17-9+
InChIKeyFPDGGHLZTOUWHW-BNWIPASCSA-N
MW485.57 g/mol
LogP4.72
Rot. Bonds9

About N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 155019520) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID155019520
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC NameN-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC=C/C=C\C=C(/C=C)CN(CCC1CCC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C23H30F3N3O3S/c1-5-7-8-9-17(6-2)15-29(21(30)19-14-20(28-27-19)23(24,25)26)13-11-18-10-12-22(3,4)33(31,32)16-18/h5-9,14,18H,1-2,10-13,15-16H2,3-4H3,(H,27,28)/b8-7-,17-9+
InChIKeyFPDGGHLZTOUWHW-BNWIPASCSA-N
XLogP4.72
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.72
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-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 155019520) is N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is C=C/C=C\C=C(/C=C)CN(CCC1CCC(C)(C)S(=O)(=O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FPDGGHLZTOUWHW-BNWIPASCSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c1-5-7-8-9-17(6-2)15-29(21(30)19-14-20(28-27-19)23(24,25)26)13-11-18-10-12-22(3,4)33(31,32)16-18/h5-9,14,18H,1-2,10-13,15-16H2,3-4H3,(H,27,28)/b8-7-,17-9+.
What are the key properties of N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155019520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).