(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane

C22H38F3N3O — CID 178058275

IUPAC(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane
SMILESCC.CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C18H26F3N3O.2C2H6/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;2*1-2/h7-10,12H,6,11,22H2,1-5H3;2*1-2H3/b8-7-,14-9+;;
InChIKeyICRYJOPPUIFSDA-AHAGZSFQSA-N
MW417.56 g/mol
LogP6.27
Rot. Bonds7

About (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane

(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane (PubChem CID 178058275) has the molecular formula C22H38F3N3O and a molecular weight of 417.56 g/mol. Its IUPAC name is (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane.

Molecular Properties

Compound Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane
PubChem CID178058275
Molecular FormulaC22H38F3N3O
Molecular Weight417.56 g/mol
Exact Mass417.30
IUPAC Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane
SMILESCC.CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C18H26F3N3O.2C2H6/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;2*1-2/h7-10,12H,6,11,22H2,1-5H3;2*1-2H3/b8-7-,14-9+;;
InChIKeyICRYJOPPUIFSDA-AHAGZSFQSA-N
XLogP6.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane?
The IUPAC name of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane (CID 178058275) is (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane.
What is the SMILES notation for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane?
The canonical SMILES for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane is CC.CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N.
What is the InChIKey of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane?
The InChIKey is ICRYJOPPUIFSDA-AHAGZSFQSA-N. The full InChI is InChI=1S/C18H26F3N3O.2C2H6/c1-6-12(2)9-14(8-7-13(3)25)15-10-16(18(19,20)21)23-24(15)11-17(4,5)22;2*1-2/h7-10,12H,6,11,22H2,1-5H3;2*1-2H3/b8-7-,14-9+;;.
What are the key properties of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane?
(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane has a molecular weight of 417.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one;ethane is sourced from PubChem (CID 178058275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).