(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide

C21H18F3N3O2 — CID 34500553

IUPAC(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-29-19-9-6-16(7-10-19)12-25-20(28)11-8-17-13-26-27(14-17)18-4-2-1-3-5-18/h1-11,13-14H,12,15H2,(H,25,28)/b11-8+
InChIKeyYMBZLDRJFJQCNL-DHZHZOJOSA-N
MW401.39 g/mol
LogP4.14
Rot. Bonds7

About (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 34500553) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
PubChem CID34500553
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-29-19-9-6-16(7-10-19)12-25-20(28)11-8-17-13-26-27(14-17)18-4-2-1-3-5-18/h1-11,13-14H,12,15H2,(H,25,28)/b11-8+
InChIKeyYMBZLDRJFJQCNL-DHZHZOJOSA-N
XLogP4.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871682
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34759044
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 31174918
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75895788
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55977975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide (CID 34500553) is (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is YMBZLDRJFJQCNL-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)15-29-19-9-6-16(7-10-19)12-25-20(28)11-8-17-13-26-27(14-17)18-4-2-1-3-5-18/h1-11,13-14H,12,15H2,(H,25,28)/b11-8+.
What are the key properties of (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 401.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 34500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).