[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C23H22N2O3 — CID 7792455

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-20(17(2)25(3)24-16)14-15-21(26)28-23(19-12-8-5-9-13-19)22(27)18-10-6-4-7-11-18/h4-15,23H,1-3H3/b15-14+/t23-/m0/s1
InChIKeyHTNHWYHUJWNDMY-NSFRLNINSA-N
MW374.44 g/mol
LogP4.22
Rot. Bonds6

About [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792455) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792455
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-20(17(2)25(3)24-16)14-15-21(26)28-23(19-12-8-5-9-13-19)22(27)18-10-6-4-7-11-18/h4-15,23H,1-3H3/b15-14+/t23-/m0/s1
InChIKeyHTNHWYHUJWNDMY-NSFRLNINSA-N
XLogP4.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792682
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 9456845
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792777
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[(1R)-1-cyanoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792742
(2-amino-2-oxo-1-phenylethyl) (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600960
methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7793052
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792455) is [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is HTNHWYHUJWNDMY-NSFRLNINSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-20(17(2)25(3)24-16)14-15-21(26)28-23(19-12-8-5-9-13-19)22(27)18-10-6-4-7-11-18/h4-15,23H,1-3H3/b15-14+/t23-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).