(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one

C10H8N4O5 — CID 7201535

IUPAC(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3/t9-/m0/s1
InChIKeyOVFUUSPKWADLNJ-VIFPVBQESA-N
MW264.20 g/mol
LogP0.96
Rot. Bonds3

About (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 7201535) has the molecular formula C10H8N4O5 and a molecular weight of 264.20 g/mol. Its IUPAC name is (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID7201535
Molecular FormulaC10H8N4O5
Molecular Weight264.20 g/mol
Exact Mass264.05
IUPAC Name(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3/t9-/m0/s1
InChIKeyOVFUUSPKWADLNJ-VIFPVBQESA-N
XLogP0.96
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 10460663
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 63742736
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 93046484
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
(4S)-4-[(2-hydroxy-5-nitrophenyl)-[(4S)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98151958
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
CID 15863706
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 7201535) is (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is OVFUUSPKWADLNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 264.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7201535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).