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

C18H26F3N3O — CID 178058276

IUPAC(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C18H26F3N3O/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/h7-10,12H,6,11,22H2,1-5H3/b8-7-,14-9+
InChIKeyVKQXOVQRNKJVBL-JEHBAHQJSA-N
MW357.42 g/mol
LogP4.21
Rot. Bonds7

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

(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one (PubChem CID 178058276) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 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.

Molecular Properties

Compound Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one
PubChem CID178058276
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)N
InChIInChI=1S/C18H26F3N3O/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/h7-10,12H,6,11,22H2,1-5H3/b8-7-,14-9+
InChIKeyVKQXOVQRNKJVBL-JEHBAHQJSA-N
XLogP4.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.21
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one (CID 178058276) is (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one.
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?
The canonical SMILES for (3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one is 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?
The InChIKey is VKQXOVQRNKJVBL-JEHBAHQJSA-N. The full InChI is InChI=1S/C18H26F3N3O/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/h7-10,12H,6,11,22H2,1-5H3/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?
(3Z,5E)-5-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methylnona-3,5-dien-2-one has a molecular weight of 357.42 g/mol, XLogP of 4.21, 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 is sourced from PubChem (CID 178058276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).