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

C19H18BrN3O4 — CID 102435891

IUPAC(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc([C@H](C[N+](=O)[O-])[C@]2(Br)C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C19H18BrN3O4/c1-13-19(20,18(24)23(21-13)15-8-4-3-5-9-15)17(12-22(25)26)14-7-6-10-16(11-14)27-2/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyZYFZZYSSYDKNJB-HKUYNNGSSA-N
MW432.27 g/mol
LogP3.61
Rot. Bonds6

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

(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 102435891) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID102435891
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc([C@H](C[N+](=O)[O-])[C@]2(Br)C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C19H18BrN3O4/c1-13-19(20,18(24)23(21-13)15-8-4-3-5-9-15)17(12-22(25)26)14-7-6-10-16(11-14)27-2/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyZYFZZYSSYDKNJB-HKUYNNGSSA-N
XLogP3.61
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
CID 102435889
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
CID 154714575
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
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 102084485
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
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271

Frequently Asked Questions

What is the IUPAC name of (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one (CID 102435891) is (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one is COc1cccc([C@H](C[N+](=O)[O-])[C@]2(Br)C(=O)N(c3ccccc3)N=C2C)c1.
What is the InChIKey of (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is ZYFZZYSSYDKNJB-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-13-19(20,18(24)23(21-13)15-8-4-3-5-9-15)17(12-22(25)26)14-7-6-10-16(11-14)27-2/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 432.27 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 102435891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).