(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one

C17H15F6N3O2 — CID 162589589

IUPAC(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one
SMILESCCC(=O)/C(O)=C\N(C)c1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O2/c1-3-12(27)13(28)9-25(2)10-5-4-6-11(7-10)26-15(17(21,22)23)8-14(24-26)16(18,19)20/h4-9,28H,3H2,1-2H3/b13-9+
InChIKeyGKEKDIBBSAUIDT-UKTHLTGXSA-N
MW407.31 g/mol
LogP4.72
Rot. Bonds5

About (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one

(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one (PubChem CID 162589589) has the molecular formula C17H15F6N3O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one
PubChem CID162589589
Molecular FormulaC17H15F6N3O2
Molecular Weight407.31 g/mol
Exact Mass407.11
IUPAC Name(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one
SMILESCCC(=O)/C(O)=C\N(C)c1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O2/c1-3-12(27)13(28)9-25(2)10-5-4-6-11(7-10)26-15(17(21,22)23)8-14(24-26)16(18,19)20/h4-9,28H,3H2,1-2H3/b13-9+
InChIKeyGKEKDIBBSAUIDT-UKTHLTGXSA-N
XLogP4.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 54028580
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
2-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2-methylphenyl]carbamoyl]-3-iodobenzoic acid
CID 87452428
1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 82362108
[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 87723682
3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23069971
N,N-dimethyl-6-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxamide;ethane
CID 143534019
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 135330951
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
(Z)-2-[amino(pyridin-3-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenamine
CID 155443623
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylsulfonylbenzamide
CID 10184105

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one?
The IUPAC name of (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one (CID 162589589) is (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one.
What is the SMILES notation for (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one?
The canonical SMILES for (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one is CCC(=O)/C(O)=C\N(C)c1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one?
The InChIKey is GKEKDIBBSAUIDT-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15F6N3O2/c1-3-12(27)13(28)9-25(2)10-5-4-6-11(7-10)26-15(17(21,22)23)8-14(24-26)16(18,19)20/h4-9,28H,3H2,1-2H3/b13-9+.
What are the key properties of (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one?
(E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one has a molecular weight of 407.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N-methylanilino]-2-hydroxypent-1-en-3-one is sourced from PubChem (CID 162589589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).