[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate

C18H13F5N2O3 — CID 90152369

IUPAC[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate
SMILESC=C(F)/C(OC(=O)c1ccc(N2N=C(C)CC2=O)cc1)=C(F)\C(F)=C(\F)CF
InChIInChI=1S/C18H13F5N2O3/c1-9-7-14(26)25(24-9)12-5-3-11(4-6-12)18(27)28-17(10(2)20)16(23)15(22)13(21)8-19/h3-6H,2,7-8H2,1H3/b15-13-,17-16-
InChIKeyGRNNCZAIZSKQGD-OWEHUKMGSA-N
MW400.30 g/mol
LogP4.74
Rot. Bonds6

About [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate

[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate (PubChem CID 90152369) has the molecular formula C18H13F5N2O3 and a molecular weight of 400.30 g/mol. Its IUPAC name is [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate
PubChem CID90152369
Molecular FormulaC18H13F5N2O3
Molecular Weight400.30 g/mol
Exact Mass400.08
IUPAC Name[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate
SMILESC=C(F)/C(OC(=O)c1ccc(N2N=C(C)CC2=O)cc1)=C(F)\C(F)=C(\F)CF
InChIInChI=1S/C18H13F5N2O3/c1-9-7-14(26)25(24-9)12-5-3-11(4-6-12)18(27)28-17(10(2)20)16(23)15(22)13(21)8-19/h3-6H,2,7-8H2,1H3/b15-13-,17-16-
InChIKeyGRNNCZAIZSKQGD-OWEHUKMGSA-N
XLogP4.74
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The IUPAC name of [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate (CID 90152369) is [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate.
What is the SMILES notation for [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The canonical SMILES for [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate is C=C(F)/C(OC(=O)c1ccc(N2N=C(C)CC2=O)cc1)=C(F)\C(F)=C(\F)CF.
What is the InChIKey of [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The InChIKey is GRNNCZAIZSKQGD-OWEHUKMGSA-N. The full InChI is InChI=1S/C18H13F5N2O3/c1-9-7-14(26)25(24-9)12-5-3-11(4-6-12)18(27)28-17(10(2)20)16(23)15(22)13(21)8-19/h3-6H,2,7-8H2,1H3/b15-13-,17-16-.
What are the key properties of [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate?
[(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate has a molecular weight of 400.30 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-2,4,5,6,7-pentafluorohepta-1,3,5-trien-3-yl] 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoate is sourced from PubChem (CID 90152369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).