(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one

C19H18BrN3O3 — CID 102435889

IUPAC(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(Br)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H18BrN3O3/c1-13-8-10-15(11-9-13)17(12-22(25)26)19(20)14(2)21-23(18(19)24)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWSNRTRDDGSYCLK-HKUYNNGSSA-N
MW416.28 g/mol
LogP3.91
Rot. Bonds5

About (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one

(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one (PubChem CID 102435889) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
PubChem CID102435889
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(Br)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H18BrN3O3/c1-13-8-10-15(11-9-13)17(12-22(25)26)19(20)14(2)21-23(18(19)24)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWSNRTRDDGSYCLK-HKUYNNGSSA-N
XLogP3.91
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-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

(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
CID 101496048
(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102306017
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
CID 154714575
2,7-dimethyl-2-[(2R,3R)-4-nitro-3-phenylbutan-2-yl]-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
CID 134851415
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(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
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
CID 102151418
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one?
The IUPAC name of (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one (CID 102435889) is (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one?
The canonical SMILES for (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@]1(Br)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one?
The InChIKey is WSNRTRDDGSYCLK-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-13-8-10-15(11-9-13)17(12-22(25)26)19(20)14(2)21-23(18(19)24)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one?
(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one has a molecular weight of 416.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 102435889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).