(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C16H15ClF3N3O — CID 31846661

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c1-22(9-12-8-21-23(2)10-12)15(24)6-4-11-3-5-14(17)13(7-11)16(18,19)20/h3-8,10H,9H2,1-2H3/b6-4+
InChIKeyLFABPSGOUOLGMP-GQCTYLIASA-N
MW357.76 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 31846661) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID31846661
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c1-22(9-12-8-21-23(2)10-12)15(24)6-4-11-3-5-14(17)13(7-11)16(18,19)20/h3-8,10H,9H2,1-2H3/b6-4+
InChIKeyLFABPSGOUOLGMP-GQCTYLIASA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 75981221
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846823
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850646
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 19460508
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 55488088

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 31846661) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is CN(Cc1cnn(C)c1)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is LFABPSGOUOLGMP-GQCTYLIASA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-22(9-12-8-21-23(2)10-12)15(24)6-4-11-3-5-14(17)13(7-11)16(18,19)20/h3-8,10H,9H2,1-2H3/b6-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 357.76 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 31846661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).