(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one

C24H20FN3O4 — CID 154714575

IUPAC(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H20FN3O4/c1-17-24(25,23(29)28(26-17)19-10-4-2-5-11-19)22(16-27(30)31)18-9-8-14-21(15-18)32-20-12-6-3-7-13-20/h2-15,22H,16H2,1H3/t22-,24-/m1/s1
InChIKeySYSSONCCWHISTF-ISKFKSNPSA-N
MW433.44 g/mol
LogP4.97
Rot. Bonds7

About (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one

(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one (PubChem CID 154714575) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
PubChem CID154714575
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H20FN3O4/c1-17-24(25,23(29)28(26-17)19-10-4-2-5-11-19)22(16-27(30)31)18-9-8-14-21(15-18)32-20-12-6-3-7-13-20/h2-15,22H,16H2,1H3/t22-,24-/m1/s1
InChIKeySYSSONCCWHISTF-ISKFKSNPSA-N
XLogP4.97
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102306017
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
CID 101496048
(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
CID 102435889
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 174783340
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(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
3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
CID 78099388

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one?
The IUPAC name of (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one (CID 154714575) is (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one?
The canonical SMILES for (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one?
The InChIKey is SYSSONCCWHISTF-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-17-24(25,23(29)28(26-17)19-10-4-2-5-11-19)22(16-27(30)31)18-9-8-14-21(15-18)32-20-12-6-3-7-13-20/h2-15,22H,16H2,1H3/t22-,24-/m1/s1.
What are the key properties of (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one?
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one has a molecular weight of 433.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 154714575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).