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

C27H36ClF3N2O — CID 176969071

IUPACacetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H18ClF3O.C10H16N2.C2H2/c1-3-5-10(8-12(20)4-2)11-6-7-14(16)13(9-11)15(17,18)19;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+;
InChIKeyHAZGIDRTNZENJK-ZCVWDLRESA-N
MW497.05 g/mol
LogP8.11
Rot. Bonds8

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

acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (PubChem CID 176969071) has the molecular formula C27H36ClF3N2O and a molecular weight of 497.05 g/mol. Its IUPAC name is acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Nameacetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
PubChem CID176969071
Molecular FormulaC27H36ClF3N2O
Molecular Weight497.05 g/mol
Exact Mass496.25
IUPAC Nameacetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H18ClF3O.C10H16N2.C2H2/c1-3-5-10(8-12(20)4-2)11-6-7-14(16)13(9-11)15(17,18)19;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+;
InChIKeyHAZGIDRTNZENJK-ZCVWDLRESA-N
XLogP8.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.05
LogP ≤ 58.11
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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Related Compounds

1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
CID 176969212
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
CID 176969292
acetylene;6-(3-fluoro-5-methylphenyl)-1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969102
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
acetylene;5-(4-chloro-3-fluorophenyl)octan-3-one;3-[(2E,4Z)-4-cyclopropylhexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole
CID 176969214
acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one
CID 176969237
potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine
CID 176969238
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
6-(4-chloro-3-fluoro-5-methylphenyl)nonan-4-one;5-methyl-3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazole
CID 176969397

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole (CID 176969071) is acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1.
What is the InChIKey of acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
The InChIKey is HAZGIDRTNZENJK-ZCVWDLRESA-N. The full InChI is InChI=1S/C15H18ClF3O.C10H16N2.C2H2/c1-3-5-10(8-12(20)4-2)11-6-7-14(16)13(9-11)15(17,18)19;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-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole?
acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole has a molecular weight of 497.05 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[4-chloro-3-(trifluoromethyl)phenyl]octan-3-one;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 176969071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).