1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane

C25H36F4N2O — CID 176969075

IUPAC1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
SMILESC/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1.CC
InChIInChI=1S/C23H30F4N2O.C2H6/c1-4-7-16(17-10-11-20(21(24)13-17)23(25,26)27)12-19(30)9-6-8-18-14-22(29-28-18)15(3)5-2;1-2/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3;1-2H3/b15-5+;
InChIKeyNTZIXSYSESOTCG-GBDQXREISA-N
MW456.57 g/mol
LogP7.57
Rot. Bonds10

About 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane

1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane (PubChem CID 176969075) has the molecular formula C25H36F4N2O and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane.

Molecular Properties

Compound Name1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
PubChem CID176969075
Molecular FormulaC25H36F4N2O
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC Name1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
SMILESC/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1.CC
InChIInChI=1S/C23H30F4N2O.C2H6/c1-4-7-16(17-10-11-20(21(24)13-17)23(25,26)27)12-19(30)9-6-8-18-14-22(29-28-18)15(3)5-2;1-2/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3;1-2H3/b15-5+;
InChIKeyNTZIXSYSESOTCG-GBDQXREISA-N
XLogP7.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane?
The IUPAC name of 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane (CID 176969075) is 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane.
What is the SMILES notation for 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane?
The canonical SMILES for 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane is C/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1.CC.
What is the InChIKey of 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane?
The InChIKey is NTZIXSYSESOTCG-GBDQXREISA-N. The full InChI is InChI=1S/C23H30F4N2O.C2H6/c1-4-7-16(17-10-11-20(21(24)13-17)23(25,26)27)12-19(30)9-6-8-18-14-22(29-28-18)15(3)5-2;1-2/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3;1-2H3/b15-5+;.
What are the key properties of 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane?
1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane has a molecular weight of 456.57 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane is sourced from PubChem (CID 176969075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).