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

C19H25F6N3O — CID 178058493

IUPAC(3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one
SMILESCCC(C)C=C(/C=C(\C(C)=O)C(F)(F)F)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C19H25F6N3O/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/h7-9,11H,6,10,26H2,1-5H3/b13-7?,14-8+
InChIKeyOFFYTVVXKNKCSS-XHRFCTNHSA-N
MW425.42 g/mol
LogP5.15
Rot. Bonds7

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

(3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one (PubChem CID 178058493) has the molecular formula C19H25F6N3O and a molecular weight of 425.42 g/mol. Its IUPAC name is (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one
PubChem CID178058493
Molecular FormulaC19H25F6N3O
Molecular Weight425.42 g/mol
Exact Mass425.19
IUPAC Name(3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one
SMILESCCC(C)C=C(/C=C(\C(C)=O)C(F)(F)F)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C19H25F6N3O/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/h7-9,11H,6,10,26H2,1-5H3/b13-7?,14-8+
InChIKeyOFFYTVVXKNKCSS-XHRFCTNHSA-N
XLogP5.15
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.15
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)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one?
The IUPAC name of (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one (CID 178058493) is (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one.
What is the SMILES notation for (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one?
The canonical SMILES for (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one is 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)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one?
The InChIKey is OFFYTVVXKNKCSS-XHRFCTNHSA-N. The full InChI is InChI=1S/C19H25F6N3O/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/h7-9,11H,6,10,26H2,1-5H3/b13-7?,14-8+.
What are the key properties of (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one?
(3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one has a molecular weight of 425.42 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-3-(trifluoromethyl)nona-3,5-dien-2-one is sourced from PubChem (CID 178058493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).