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

C12H12F3N3O — CID 90178852

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-3-5-6-8(4-2)18-10(12(13,14)15)9(7-17-18)11(16)19/h3-7H,1H2,2H3,(H2,16,19)/b6-5-,8-4+
InChIKeySKDOYGQDGMIIIJ-QNMAEOQASA-N
MW271.24 g/mol
LogP2.60
Rot. Bonds4

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

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90178852) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90178852
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-3-5-6-8(4-2)18-10(12(13,14)15)9(7-17-18)11(16)19/h3-7H,1H2,2H3,(H2,16,19)/b6-5-,8-4+
InChIKeySKDOYGQDGMIIIJ-QNMAEOQASA-N
XLogP2.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.60
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 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90178852) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C=C/C=C\C(=C/C)n1ncc(C(N)=O)c1C(F)(F)F.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SKDOYGQDGMIIIJ-QNMAEOQASA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-3-5-6-8(4-2)18-10(12(13,14)15)9(7-17-18)11(16)19/h3-7H,1H2,2H3,(H2,16,19)/b6-5-,8-4+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90178852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).