acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one

C26H35F3N2O — CID 176969281

IUPACacetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H17F3O.C10H16N2.C2H2/c1-3-5-9(6-11(18)4-2)10-7-12(15)14(17)13(16)8-10;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h7-9H,3-6H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;
InChIKeyYUGLTCPDXXAPHF-ZCVWDLRESA-N
MW448.57 g/mol
LogP6.85
Rot. Bonds8

About acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one

acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one (PubChem CID 176969281) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one.

Molecular Properties

Compound Nameacetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one
PubChem CID176969281
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC Nameacetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H17F3O.C10H16N2.C2H2/c1-3-5-9(6-11(18)4-2)10-7-12(15)14(17)13(16)8-10;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h7-9H,3-6H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;
InChIKeyYUGLTCPDXXAPHF-ZCVWDLRESA-N
XLogP6.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one?
The IUPAC name of acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one (CID 176969281) is acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one.
What is the SMILES notation for acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one?
The canonical SMILES for acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one is C#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1cc(F)c(F)c(F)c1.
What is the InChIKey of acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one?
The InChIKey is YUGLTCPDXXAPHF-ZCVWDLRESA-N. The full InChI is InChI=1S/C14H17F3O.C10H16N2.C2H2/c1-3-5-9(6-11(18)4-2)10-7-12(15)14(17)13(16)8-10;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h7-9H,3-6H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;.
What are the key properties of acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one?
acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one has a molecular weight of 448.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3,4,5-trifluorophenyl)octan-3-one is sourced from PubChem (CID 176969281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).