N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide

C21H22N4O3 — CID 55813861

IUPACN-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-24(21(26)14-16-9-11-19(12-10-16)25(27)28)13-5-8-18-15-20(23-22-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23)
InChIKeyJKNVGBWOYJUATK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.62
Rot. Bonds8

About N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide

N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide (PubChem CID 55813861) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
PubChem CID55813861
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-24(21(26)14-16-9-11-19(12-10-16)25(27)28)13-5-8-18-15-20(23-22-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23)
InChIKeyJKNVGBWOYJUATK-UHFFFAOYSA-N
XLogP3.62
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-(4-sulfamoylphenyl)acetamide
CID 56553208
2-amino-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide;hydrochloride
CID 119296616
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
2-(2-ethoxyphenoxy)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55970403
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860
2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 119746046
N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
CID 55970274
N-methyl-2-(2-oxo-1-pyridinyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55814944
N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide
CID 56577930
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
CID 60549883
2-amino-N-methyl-2-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]propanamide;hydrochloride
CID 120589459
2,2-dimethyl-N-[3-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-3-oxopropyl]propanamide
CID 55970028

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide?
The IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide (CID 55813861) is N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide?
The canonical SMILES for N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide is CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide?
The InChIKey is JKNVGBWOYJUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24(21(26)14-16-9-11-19(12-10-16)25(27)28)13-5-8-18-15-20(23-22-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,22,23).
What are the key properties of N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide?
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide is sourced from PubChem (CID 55813861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).