(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

C19H16N4O5 — CID 11900011

IUPAC(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O5/c1-12-16(10-20-9-13-2-7-17-18(8-13)28-11-27-17)19(24)22(21-12)14-3-5-15(6-4-14)23(25)26/h2-8,10,16H,9,11H2,1H3/b20-10+/t16-/m0/s1
InChIKeyHOETUKHXGOCDID-UWSDUSPXSA-N
MW380.36 g/mol
LogP2.93
Rot. Bonds5

About (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 11900011) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID11900011
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O5/c1-12-16(10-20-9-13-2-7-17-18(8-13)28-11-27-17)19(24)22(21-12)14-3-5-15(6-4-14)23(25)26/h2-8,10,16H,9,11H2,1H3/b20-10+/t16-/m0/s1
InChIKeyHOETUKHXGOCDID-UWSDUSPXSA-N
XLogP2.93
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-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

(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(4R)-2-(4-nitrophenyl)-5-propyl-4-(pyridin-4-ylmethyliminomethyl)-4H-pyrazol-3-one
CID 11906007
(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
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955929
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
(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 (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 11900011) is (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is HOETUKHXGOCDID-UWSDUSPXSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12-16(10-20-9-13-2-7-17-18(8-13)28-11-27-17)19(24)22(21-12)14-3-5-15(6-4-14)23(25)26/h2-8,10,16H,9,11H2,1H3/b20-10+/t16-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 380.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 11900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).