(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide

C20H18FN3O — CID 9862544

IUPAC(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@@H](C1=CC(=CC=C1)N2C=CC=N2)NC(=O)/C=C/C3=CC=CC=C3F
InChIInChI=1S/C20H18FN3O/c1-15(17-7-4-8-18(14-17)24-13-5-12-22-24)23-20(25)11-10-16-6-2-3-9-19(16)21/h2-15H,1H3,(H,23,25)/b11-10+/t15-/m0/s1
InChIKeyMKDAVKXVUHAHLI-NKSUMMKUSA-N
MW335.40 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide (PubChem CID 9862544) has the molecular formula C20H18FN3O and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
PubChem CID9862544
Molecular FormulaC20H18FN3O
Molecular Weight335.40 g/mol
Exact Mass335.14
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@@H](C1=CC(=CC=C1)N2C=CC=N2)NC(=O)/C=C/C3=CC=CC=C3F
InChIInChI=1S/C20H18FN3O/c1-15(17-7-4-8-18(14-17)24-13-5-12-22-24)23-20(25)11-10-16-6-2-3-9-19(16)21/h2-15H,1H3,(H,23,25)/b11-10+/t15-/m0/s1
InChIKeyMKDAVKXVUHAHLI-NKSUMMKUSA-N
XLogP3.60
TPSA46.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity470

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rgfp966
CID 56650312
N4-(4-fluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2808002
5-[1-(4-Cyanophenyl)-1H-pyrazol-5-yl]-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 17755151
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811411
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
3-amino-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 101874840
2-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723780
3-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723781
4-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723782
N-(3,4-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850328
5-methyl-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 850329
N-(3-fluorophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850330

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide (CID 9862544) is (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide is C[C@@H](C1=CC(=CC=C1)N2C=CC=N2)NC(=O)/C=C/C3=CC=CC=C3F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is MKDAVKXVUHAHLI-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-15(17-7-4-8-18(14-17)24-13-5-12-22-24)23-20(25)11-10-16-6-2-3-9-19(16)21/h2-15H,1H3,(H,23,25)/b11-10+/t15-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 335.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9862544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).