2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide

C24H27N5O5 — CID 4117964

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H27N5O5/c1-15-6-8-19(9-7-15)14-34-21-11-10-20(12-22(21)33-5)13-25-26-24(30)18(4)28-17(3)23(29(31)32)16(2)27-28/h6-13,18H,14H2,1-5H3,(H,26,30)
InChIKeyLELCQMRVAFBANB-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.02
Rot. Bonds9

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide (PubChem CID 4117964) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
PubChem CID4117964
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H27N5O5/c1-15-6-8-19(9-7-15)14-34-21-11-10-20(12-22(21)33-5)13-25-26-24(30)18(4)28-17(3)23(29(31)32)16(2)27-28/h6-13,18H,14H2,1-5H3,(H,26,30)
InChIKeyLELCQMRVAFBANB-UHFFFAOYSA-N
XLogP4.02
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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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-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145340
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19659535
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135833141
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide (CID 4117964) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The InChIKey is LELCQMRVAFBANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-6-8-19(9-7-15)14-34-21-11-10-20(12-22(21)33-5)13-25-26-24(30)18(4)28-17(3)23(29(31)32)16(2)27-28/h6-13,18H,14H2,1-5H3,(H,26,30).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide has a molecular weight of 465.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 4117964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).