(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one

C28H36N2O2 — CID 177465487

IUPAC(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one
SMILESC=C[C@H](OCCCCCCCC)[C@]1(Cc2ccccc2)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C28H36N2O2/c1-4-6-7-8-9-16-21-32-26(5-2)28(22-24-17-12-10-13-18-24)23(3)29-30(27(28)31)25-19-14-11-15-20-25/h5,10-15,17-20,26H,2,4,6-9,16,21-22H2,1,3H3/t26-,28+/m0/s1
InChIKeyJIACIUJLVYNCOP-XTEPFMGCSA-N
MW432.61 g/mol
LogP6.57
Rot. Bonds13

About (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one

(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one (PubChem CID 177465487) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one
PubChem CID177465487
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one
SMILESC=C[C@H](OCCCCCCCC)[C@]1(Cc2ccccc2)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C28H36N2O2/c1-4-6-7-8-9-16-21-32-26(5-2)28(22-24-17-12-10-13-18-24)23(3)29-30(27(28)31)25-19-14-11-15-20-25/h5,10-15,17-20,26H,2,4,6-9,16,21-22H2,1,3H3/t26-,28+/m0/s1
InChIKeyJIACIUJLVYNCOP-XTEPFMGCSA-N
XLogP6.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one 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

propan-2-yl (2R)-2-[(4R)-4-benzyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-4-(4-chlorophenyl)-4-oxobutanoate
CID 54762427
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one
CID 166439497
1-nonadecoxyprop-2-enylbenzene
CID 139672742
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
1-tridecoxyprop-2-enylbenzene
CID 139672746
2,2-di(undecoxy)ethylbenzene
CID 3023162
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
CID 101388981
4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
CID 102109455
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 5290582
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one (CID 177465487) is (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one is C=C[C@H](OCCCCCCCC)[C@]1(Cc2ccccc2)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one?
The InChIKey is JIACIUJLVYNCOP-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-4-6-7-8-9-16-21-32-26(5-2)28(22-24-17-12-10-13-18-24)23(3)29-30(27(28)31)25-19-14-11-15-20-25/h5,10-15,17-20,26H,2,4,6-9,16,21-22H2,1,3H3/t26-,28+/m0/s1.
What are the key properties of (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one?
(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one has a molecular weight of 432.61 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 177465487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).