[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C21H18FN3O3 — CID 8820363

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H18FN3O3/c1-14(21(23)27)28-19(26)12-9-16-13-25(18-5-3-2-4-6-18)24-20(16)15-7-10-17(22)11-8-15/h2-14H,1H3,(H2,23,27)/b12-9+/t14-/m1/s1
InChIKeyVPYUDUSMSWFELU-BRADTZPFSA-N
MW379.39 g/mol
LogP3.11
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 8820363) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID8820363
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H18FN3O3/c1-14(21(23)27)28-19(26)12-9-16-13-25(18-5-3-2-4-6-18)24-20(16)15-7-10-17(22)11-8-15/h2-14H,1H3,(H2,23,27)/b12-9+/t14-/m1/s1
InChIKeyVPYUDUSMSWFELU-BRADTZPFSA-N
XLogP3.11
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820366
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5036511
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9475514
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 8820363) is [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is VPYUDUSMSWFELU-BRADTZPFSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-14(21(23)27)28-19(26)12-9-16-13-25(18-5-3-2-4-6-18)24-20(16)15-7-10-17(22)11-8-15/h2-14H,1H3,(H2,23,27)/b12-9+/t14-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 379.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8820363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).