4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide

C26H31N5O4 — CID 55659755

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide
SMILESCc1cccc(C(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)N2CCOCC2)c1
InChIInChI=1S/C26H31N5O4/c1-18-5-4-6-23(15-18)24(29-11-13-35-14-12-29)16-27-26(32)22-9-7-21(8-10-22)17-30-20(3)25(31(33)34)19(2)28-30/h4-10,15,24H,11-14,16-17H2,1-3H3,(H,27,32)
InChIKeyWCFLJNPRIJUUPB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.57
Rot. Bonds8

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide (PubChem CID 55659755) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide
PubChem CID55659755
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide
SMILESCc1cccc(C(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)N2CCOCC2)c1
InChIInChI=1S/C26H31N5O4/c1-18-5-4-6-23(15-18)24(29-11-13-35-14-12-29)16-27-26(32)22-9-7-21(8-10-22)17-30-20(3)25(31(33)34)19(2)28-30/h4-10,15,24H,11-14,16-17H2,1-3H3,(H,27,32)
InChIKeyWCFLJNPRIJUUPB-UHFFFAOYSA-N
XLogP3.57
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-4-pyrrol-1-ylbenzamide
CID 110304128
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-hydroxy-N-[2-[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 95143165
3-methyl-N-[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1,2-oxazole-5-carboxamide
CID 39226854
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945256
2-(4-fluorophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 112506492
4-methyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834547
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide (CID 55659755) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide is Cc1cccc(C(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)N2CCOCC2)c1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide?
The InChIKey is WCFLJNPRIJUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-18-5-4-6-23(15-18)24(29-11-13-35-14-12-29)16-27-26(32)22-9-7-21(8-10-22)17-30-20(3)25(31(33)34)19(2)28-30/h4-10,15,24H,11-14,16-17H2,1-3H3,(H,27,32).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide is sourced from PubChem (CID 55659755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).