N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide

C22H23N5O5 — CID 3671481

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H23N5O5/c1-13(15-10-11-17(28)18(12-15)32-4)24-25-21(30)20(29)23-19-14(2)26(3)27(22(19)31)16-8-6-5-7-9-16/h5-12,28H,1-4H3,(H,23,29)(H,25,30)
InChIKeyDMXLOLJEFOMSMJ-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.68
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide (PubChem CID 3671481) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
PubChem CID3671481
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H23N5O5/c1-13(15-10-11-17(28)18(12-15)32-4)24-25-21(30)20(29)23-19-14(2)26(3)27(22(19)31)16-8-6-5-7-9-16/h5-12,28H,1-4H3,(H,23,29)(H,25,30)
InChIKeyDMXLOLJEFOMSMJ-UHFFFAOYSA-N
XLogP1.68
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

[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-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19660164
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 4143596
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide
CID 19660439
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4160044
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953887
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527123
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4129697
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 135554180

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide (CID 3671481) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide is COc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide?
The InChIKey is DMXLOLJEFOMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-13(15-10-11-17(28)18(12-15)32-4)24-25-21(30)20(29)23-19-14(2)26(3)27(22(19)31)16-8-6-5-7-9-16/h5-12,28H,1-4H3,(H,23,29)(H,25,30).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide has a molecular weight of 437.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 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'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide is sourced from PubChem (CID 3671481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).