(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

C19H18N4O4 — CID 7471751

IUPAC(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H18N4O4/c1-13-17(11-20-12-18(24)14-5-3-2-4-6-14)19(25)22(21-13)15-7-9-16(10-8-15)23(26)27/h2-11,17-18,24H,12H2,1H3/b20-11+/t17-,18+/m0/s1
InChIKeyOAYDBFFWFQHBLG-HLNVMSFQSA-N
MW366.38 g/mol
LogP2.74
Rot. Bonds6

About (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 7471751) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID7471751
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H18N4O4/c1-13-17(11-20-12-18(24)14-5-3-2-4-6-14)19(25)22(21-13)15-7-9-16(10-8-15)23(26)27/h2-11,17-18,24H,12H2,1H3/b20-11+/t17-,18+/m0/s1
InChIKeyOAYDBFFWFQHBLG-HLNVMSFQSA-N
XLogP2.74
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
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CID 5252818
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
CID 11906007
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
CID 11946912

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 7471751) is (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/C[C@@H](O)c1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is OAYDBFFWFQHBLG-HLNVMSFQSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13-17(11-20-12-18(24)14-5-3-2-4-6-14)19(25)22(21-13)15-7-9-16(10-8-15)23(26)27/h2-11,17-18,24H,12H2,1H3/b20-11+/t17-,18+/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 366.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).