(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one

C26H21ClN2O2 — CID 57381239

IUPAC(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(/C=C\C(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O2/c1-19-26(18-20-9-8-12-22(27)17-20,16-15-24(30)21-10-4-2-5-11-21)25(31)29(28-19)23-13-6-3-7-14-23/h2-17H,18H2,1H3/b16-15-/t26-/m0/s1
InChIKeyVXNCBYAMDOMCKC-HXHYHFERSA-N
MW428.92 g/mol
LogP5.73
Rot. Bonds6

About (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one

(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one (PubChem CID 57381239) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
PubChem CID57381239
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(/C=C\C(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O2/c1-19-26(18-20-9-8-12-22(27)17-20,16-15-24(30)21-10-4-2-5-11-21)25(31)29(28-19)23-13-6-3-7-14-23/h2-17H,18H2,1H3/b16-15-/t26-/m0/s1
InChIKeyVXNCBYAMDOMCKC-HXHYHFERSA-N
XLogP5.73
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.73
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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one (CID 57381239) is (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@]1(/C=C\C(=O)c1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The InChIKey is VXNCBYAMDOMCKC-HXHYHFERSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-19-26(18-20-9-8-12-22(27)17-20,16-15-24(30)21-10-4-2-5-11-21)25(31)29(28-19)23-13-6-3-7-14-23/h2-17H,18H2,1H3/b16-15-/t26-/m0/s1.
What are the key properties of (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one has a molecular weight of 428.92 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 57381239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).