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

C23H30F4N2O — CID 176969076

IUPAC1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one
SMILESC/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H30F4N2O/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/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3/b15-5+
InChIKeyVZMREMSJCDXDOR-PJQLUOCWSA-N
MW426.50 g/mol
LogP6.54
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

1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one (PubChem CID 176969076) has the molecular formula C23H30F4N2O and a molecular weight of 426.50 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.

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
PubChem CID176969076
Molecular FormulaC23H30F4N2O
Molecular Weight426.50 g/mol
Exact Mass426.23
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
SMILESC/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H30F4N2O/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/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3/b15-5+
InChIKeyVZMREMSJCDXDOR-PJQLUOCWSA-N
XLogP6.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.54
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?
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 (CID 176969076) 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.
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?
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 is C/C=C(\C)C1=NNC(CCCC(=O)CC(CCC)c2ccc(C(F)(F)F)c(F)c2)C1.
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?
The InChIKey is VZMREMSJCDXDOR-PJQLUOCWSA-N. The full InChI is InChI=1S/C23H30F4N2O/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/h5,10-11,13,16,18,28H,4,6-9,12,14H2,1-3H3/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?
1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one has a molecular weight of 426.50 g/mol, XLogP of 6.54, 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 is sourced from PubChem (CID 176969076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).