[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C23H23N5O6 — CID 19659535

IUPAC[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)cc1
InChIInChI=1S/C23H23N5O6/c1-14-21(28(31)32)15(2)27(26-14)16(3)22(29)25-24-13-17-6-5-7-20(12-17)34-23(30)18-8-10-19(33-4)11-9-18/h5-13,16H,1-4H3,(H,25,29)/b24-13+
InChIKeyFAMWTVJGLUYKNT-ZMOGYAJESA-N
MW465.47 g/mol
LogP3.35
Rot. Bonds8

About [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 19659535) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID19659535
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)cc1
InChIInChI=1S/C23H23N5O6/c1-14-21(28(31)32)15(2)27(26-14)16(3)22(29)25-24-13-17-6-5-7-20(12-17)34-23(30)18-8-10-19(33-4)11-9-18/h5-13,16H,1-4H3,(H,25,29)/b24-13+
InChIKeyFAMWTVJGLUYKNT-ZMOGYAJESA-N
XLogP3.35
TPSA137.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 5059384
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135833141
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 4117964
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 40785029
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 135685125
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872767

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 19659535) is [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)cc1.
What is the InChIKey of [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is FAMWTVJGLUYKNT-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H23N5O6/c1-14-21(28(31)32)15(2)27(26-14)16(3)22(29)25-24-13-17-6-5-7-20(12-17)34-23(30)18-8-10-19(33-4)11-9-18/h5-13,16H,1-4H3,(H,25,29)/b24-13+.
What are the key properties of [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 465.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19659535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).