(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one

C16H14FN3O4 — CID 102306017

IUPAC(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H14FN3O4/c1-11-16(17,13(10-19(22)23)14-8-5-9-24-14)15(21)20(18-11)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16+/m0/s1
InChIKeyKHFBEQKPAXEPNP-XJKSGUPXSA-N
MW331.30 g/mol
LogP2.77
Rot. Bonds5

About (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one

(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 102306017) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID102306017
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H14FN3O4/c1-11-16(17,13(10-19(22)23)14-8-5-9-24-14)15(21)20(18-11)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16+/m0/s1
InChIKeyKHFBEQKPAXEPNP-XJKSGUPXSA-N
XLogP2.77
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.77
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

(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
(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
CID 102435889
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
(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
(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-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
2-[(2R)-1-nitropropan-2-yl]furan
CID 11159438
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-3-oxopyrrolidine-1,2-dicarboxylate
CID 132568265
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one (CID 102306017) is (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@]1(F)[C@@H](C[N+](=O)[O-])c1ccco1.
What is the InChIKey of (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is KHFBEQKPAXEPNP-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-11-16(17,13(10-19(22)23)14-8-5-9-24-14)15(21)20(18-11)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one?
(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 331.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 102306017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).