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

C26H36F2N2O — CID 176969120

IUPACacetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O.C10H16N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;
InChIKeyVYLXQKHXBPICHI-ZCVWDLRESA-N
MW430.58 g/mol
LogP6.71
Rot. Bonds8

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

acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (PubChem CID 176969120) has the molecular formula C26H36F2N2O and a molecular weight of 430.58 g/mol. Its IUPAC name is acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Nameacetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
PubChem CID176969120
Molecular FormulaC26H36F2N2O
Molecular Weight430.58 g/mol
Exact Mass430.28
IUPAC Nameacetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O.C10H16N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;
InChIKeyVYLXQKHXBPICHI-ZCVWDLRESA-N
XLogP6.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (CID 176969120) is acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole is C#C.C/C=C\C(=C/C)C1=NNC(C)C1.CCCC(CC(=O)CC)c1ccc(F)c(F)c1.
What is the InChIKey of acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The InChIKey is VYLXQKHXBPICHI-ZCVWDLRESA-N. The full InChI is InChI=1S/C14H18F2O.C10H16N2.C2H2/c1-3-5-10(8-12(17)4-2)11-6-7-13(15)14(16)9-11;1-4-6-9(5-2)10-7-8(3)11-12-10;1-2/h6-7,9-10H,3-5,8H2,1-2H3;4-6,8,11H,7H2,1-3H3;1-2H/b;6-4-,9-5+;.
What are the key properties of acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole has a molecular weight of 430.58 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-(3,4-difluorophenyl)octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).