(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

C21H22N4O4 — CID 7299578

IUPAC(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C(\C)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1
InChIInChI=1S/C21H22N4O4/c1-14(22-13-12-16-4-10-19(29-3)11-5-16)20-15(2)23-24(21(20)26)17-6-8-18(9-7-17)25(27)28/h4-11,20H,12-13H2,1-3H3/b22-14+/t20-/m1/s1
InChIKeyOZOMUSKOFXYZLL-YRXLECQKSA-N
MW394.43 g/mol
LogP3.65
Rot. Bonds7

About (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one

(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 7299578) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID7299578
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C(\C)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1
InChIInChI=1S/C21H22N4O4/c1-14(22-13-12-16-4-10-19(29-3)11-5-16)20-15(2)23-24(21(20)26)17-6-8-18(9-7-17)25(27)28/h4-11,20H,12-13H2,1-3H3/b22-14+/t20-/m1/s1
InChIKeyOZOMUSKOFXYZLL-YRXLECQKSA-N
XLogP3.65
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.65
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'}

Analyze (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-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

(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7182413
4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
CID 7339897
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 155721587
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343
[(Z)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]amino] nitrate
CID 73456804
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 7299578) is (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is COc1ccc(CC/N=C(\C)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1.
What is the InChIKey of (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is OZOMUSKOFXYZLL-YRXLECQKSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(22-13-12-16-4-10-19(29-3)11-5-16)20-15(2)23-24(21(20)26)17-6-8-18(9-7-17)25(27)28/h4-11,20H,12-13H2,1-3H3/b22-14+/t20-/m1/s1.
What are the key properties of (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one?
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 394.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7299578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).