(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one

C16H18N4O4 — CID 11899526

IUPAC(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/C[C@@H]1CCCO1
InChIInChI=1S/C16H18N4O4/c1-11-15(10-17-9-14-3-2-8-24-14)16(21)19(18-11)12-4-6-13(7-5-12)20(22)23/h4-7,10,14-15H,2-3,8-9H2,1H3/b17-10+/t14-,15+/m0/s1
InChIKeyQPACZVUKUZTCAU-HGHQNMJOSA-N
MW330.34 g/mol
LogP2.18
Rot. Bonds5

About (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one

(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one (PubChem CID 11899526) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
PubChem CID11899526
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/C[C@@H]1CCCO1
InChIInChI=1S/C16H18N4O4/c1-11-15(10-17-9-14-3-2-8-24-14)16(21)19(18-11)12-4-6-13(7-5-12)20(22)23/h4-7,10,14-15H,2-3,8-9H2,1H3/b17-10+/t14-,15+/m0/s1
InChIKeyQPACZVUKUZTCAU-HGHQNMJOSA-N
XLogP2.18
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
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)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
CID 11859125
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
(4S)-4-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7471751
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
(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
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7679363
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one?
The IUPAC name of (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one (CID 11899526) is (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one?
The canonical SMILES for (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1/C=N/C[C@@H]1CCCO1.
What is the InChIKey of (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one?
The InChIKey is QPACZVUKUZTCAU-HGHQNMJOSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-15(10-17-9-14-3-2-8-24-14)16(21)19(18-11)12-4-6-13(7-5-12)20(22)23/h4-7,10,14-15H,2-3,8-9H2,1H3/b17-10+/t14-,15+/m0/s1.
What are the key properties of (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one?
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one has a molecular weight of 330.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one is sourced from PubChem (CID 11899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).