N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C14H13F6N3O — CID 89018336

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)NC(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H13F6N3O/c1-3-5-6-9(4-2)22-12(24)10-7-21-23(8-13(15,16)17)11(10)14(18,19)20/h3-7H,1,8H2,2H3,(H,22,24)/b6-5-,9-4+
InChIKeyURURLYXVTPSBBG-CXBDEZGUSA-N
MW353.27 g/mol
LogP3.84
Rot. Bonds5

About N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 89018336) has the molecular formula C14H13F6N3O and a molecular weight of 353.27 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID89018336
Molecular FormulaC14H13F6N3O
Molecular Weight353.27 g/mol
Exact Mass353.10
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)NC(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H13F6N3O/c1-3-5-6-9(4-2)22-12(24)10-7-21-23(8-13(15,16)17)11(10)14(18,19)20/h3-7H,1,8H2,2H3,(H,22,24)/b6-5-,9-4+
InChIKeyURURLYXVTPSBBG-CXBDEZGUSA-N
XLogP3.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 89018336) is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=C/C=C\C(=C/C)NC(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is URURLYXVTPSBBG-CXBDEZGUSA-N. The full InChI is InChI=1S/C14H13F6N3O/c1-3-5-6-9(4-2)22-12(24)10-7-21-23(8-13(15,16)17)11(10)14(18,19)20/h3-7H,1,8H2,2H3,(H,22,24)/b6-5-,9-4+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 353.27 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 89018336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).