4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one

C19H18FN3O3 — CID 101496048

IUPAC4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(C)C(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3/c1-13-19(2,18(24)23(21-13)16-6-4-3-5-7-16)17(12-22(25)26)14-8-10-15(20)11-9-14/h3-11,17H,12H2,1-2H3
InChIKeyWPHWQZCGPBMHKP-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.62
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one

4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 101496048) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID101496048
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(C)C(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3/c1-13-19(2,18(24)23(21-13)16-6-4-3-5-7-16)17(12-22(25)26)14-8-10-15(20)11-9-14/h3-11,17H,12H2,1-2H3
InChIKeyWPHWQZCGPBMHKP-UHFFFAOYSA-N
XLogP3.62
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-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
(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
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-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(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-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 102501700
(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
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one (CID 101496048) is 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1(C)C(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WPHWQZCGPBMHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-13-19(2,18(24)23(21-13)16-6-4-3-5-7-16)17(12-22(25)26)14-8-10-15(20)11-9-14/h3-11,17H,12H2,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one?
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 355.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 101496048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).