N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide

C30H31N5O5 — CID 19660164

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C30H31N5O5/c1-19-11-9-10-12-23(19)18-40-25-16-15-22(17-26(25)39-5)20(2)32-33-29(37)28(36)31-27-21(3)34(4)35(30(27)38)24-13-7-6-8-14-24/h6-17H,18H2,1-5H3,(H,31,36)(H,33,37)/b32-20+
InChIKeyZJZZFOYDDWHXQQ-UZWMFBFFSA-N
MW541.61 g/mol
LogP3.86
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide (PubChem CID 19660164) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
PubChem CID19660164
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C30H31N5O5/c1-19-11-9-10-12-23(19)18-40-25-16-15-22(17-26(25)39-5)20(2)32-33-29(37)28(36)31-27-21(3)34(4)35(30(27)38)24-13-7-6-8-14-24/h6-17H,18H2,1-5H3,(H,31,36)(H,33,37)/b32-20+
InChIKeyZJZZFOYDDWHXQQ-UZWMFBFFSA-N
XLogP3.86
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 3671481
[4-[N-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3372271
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide
CID 19660439
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 4143596
N-(4-carbamoylphenyl)-N'-[1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 3523967
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
4-butoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzamide
CID 34237678
N'-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4110074
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4160044
N'-[(E)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2-methoxyphenyl)oxamide
CID 19659649
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4129697
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 22430421

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide (CID 19660164) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide?
The InChIKey is ZJZZFOYDDWHXQQ-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-19-11-9-10-12-23(19)18-40-25-16-15-22(17-26(25)39-5)20(2)32-33-29(37)28(36)31-27-21(3)34(4)35(30(27)38)24-13-7-6-8-14-24/h6-17H,18H2,1-5H3,(H,31,36)(H,33,37)/b32-20+.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide has a molecular weight of 541.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide is sourced from PubChem (CID 19660164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).