(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one

C19H28F3N3O — CID 178058560

IUPAC(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC
InChIInChI=1S/C19H28F3N3O/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6/h8-11,13,23H,7,12H2,1-6H3/b9-8-,15-10+
InChIKeyJESFIPGGYSGARX-ABRUBGJPSA-N
MW371.45 g/mol
LogP4.47
Rot. Bonds8

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

(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one (PubChem CID 178058560) has the molecular formula C19H28F3N3O and a molecular weight of 371.45 g/mol. Its IUPAC name is (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
PubChem CID178058560
Molecular FormulaC19H28F3N3O
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Name(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
SMILESCCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC
InChIInChI=1S/C19H28F3N3O/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6/h8-11,13,23H,7,12H2,1-6H3/b9-8-,15-10+
InChIKeyJESFIPGGYSGARX-ABRUBGJPSA-N
XLogP4.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.47
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)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-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)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one (CID 178058560) is (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one is CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC.
What is the InChIKey of (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The InChIKey is JESFIPGGYSGARX-ABRUBGJPSA-N. The full InChI is InChI=1S/C19H28F3N3O/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6/h8-11,13,23H,7,12H2,1-6H3/b9-8-,15-10+.
What are the key properties of (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one has a molecular weight of 371.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one is sourced from PubChem (CID 178058560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).