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

C23H25N5O4 — CID 5059384

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCc1ccccc1COc1cccc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C23H25N5O4/c1-15-8-5-6-10-20(15)14-32-21-11-7-9-19(12-21)13-24-25-23(29)18(4)27-17(3)22(28(30)31)16(2)26-27/h5-13,18H,14H2,1-4H3,(H,25,29)
InChIKeyROMUMHMXULANOX-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.01
Rot. Bonds8

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide (PubChem CID 5059384) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
PubChem CID5059384
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCc1ccccc1COc1cccc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C23H25N5O4/c1-15-8-5-6-10-20(15)14-32-21-11-7-9-19(12-21)13-24-25-23(29)18(4)27-17(3)22(28(30)31)16(2)26-27/h5-13,18H,14H2,1-4H3,(H,25,29)
InChIKeyROMUMHMXULANOX-UHFFFAOYSA-N
XLogP4.01
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19659535
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
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 135685125
N-(3,5-dimethylphenyl)-N'-[(E)-[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19661382
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135517113
N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397217
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 3446462
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
N-[(3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
CID 4252456

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide (CID 5059384) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide is Cc1ccccc1COc1cccc(C=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
The InChIKey is ROMUMHMXULANOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-15-8-5-6-10-20(15)14-32-21-11-7-9-19(12-21)13-24-25-23(29)18(4)27-17(3)22(28(30)31)16(2)26-27/h5-13,18H,14H2,1-4H3,(H,25,29).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide has a molecular weight of 435.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 5059384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).