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

C21H31F6N3O — CID 178058492

IUPAC(3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane
SMILESCC.CCC(C)/C=C(\C=C(/C(C)=O)C(F)(F)F)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C19H25F6N3O.C2H6/c1-6-11(2)7-13(8-14(12(3)29)18(20,21)22)15-9-16(19(23,24)25)27-28(15)10-17(4,5)26;1-2/h7-9,11H,6,10,26H2,1-5H3;1-2H3/b13-7+,14-8+;
InChIKeyIHKZIBDVUMVVFA-IOJPAMHKSA-N
MW455.49 g/mol
LogP6.17
Rot. Bonds7

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

(3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane (PubChem CID 178058492) has the molecular formula C21H31F6N3O and a molecular weight of 455.49 g/mol. Its IUPAC name is (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane.

Molecular Properties

Compound Name(3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane
PubChem CID178058492
Molecular FormulaC21H31F6N3O
Molecular Weight455.49 g/mol
Exact Mass455.24
IUPAC Name(3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane
SMILESCC.CCC(C)/C=C(\C=C(/C(C)=O)C(F)(F)F)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C19H25F6N3O.C2H6/c1-6-11(2)7-13(8-14(12(3)29)18(20,21)22)15-9-16(19(23,24)25)27-28(15)10-17(4,5)26;1-2/h7-9,11H,6,10,26H2,1-5H3;1-2H3/b13-7+,14-8+;
InChIKeyIHKZIBDVUMVVFA-IOJPAMHKSA-N
XLogP6.17
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.17
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 (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane?
The IUPAC name of (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane (CID 178058492) is (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane.
What is the SMILES notation for (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane?
The canonical SMILES for (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane is CC.CCC(C)/C=C(\C=C(/C(C)=O)C(F)(F)F)c1cc(C(F)(F)F)nn1CC(C)(C)N.
What is the InChIKey of (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane?
The InChIKey is IHKZIBDVUMVVFA-IOJPAMHKSA-N. The full InChI is InChI=1S/C19H25F6N3O.C2H6/c1-6-11(2)7-13(8-14(12(3)29)18(20,21)22)15-9-16(19(23,24)25)27-28(15)10-17(4,5)26;1-2/h7-9,11H,6,10,26H2,1-5H3;1-2H3/b13-7+,14-8+;.
What are the key properties of (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane?
(3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane has a molecular weight of 455.49 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one;ethane is sourced from PubChem (CID 178058492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).