N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C21H22N6O3 — CID 24521100

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3/c1-13-15(3)25(11-17-8-6-5-7-9-17)21(18(13)10-22)23-19(28)12-26-16(4)20(27(29)30)14(2)24-26/h5-9H,11-12H2,1-4H3,(H,23,28)
InChIKeyYFUWLECGOLMESP-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.39
Rot. Bonds6

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 24521100) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID24521100
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3/c1-13-15(3)25(11-17-8-6-5-7-9-17)21(18(13)10-22)23-19(28)12-26-16(4)20(27(29)30)14(2)24-26/h5-9H,11-12H2,1-4H3,(H,23,28)
InChIKeyYFUWLECGOLMESP-UHFFFAOYSA-N
XLogP3.39
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.39
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'}

Analyze N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16961708
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24521102
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 24506718
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530055
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 24521100) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is YFUWLECGOLMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-15(3)25(11-17-8-6-5-7-9-17)21(18(13)10-22)23-19(28)12-26-16(4)20(27(29)30)14(2)24-26/h5-9H,11-12H2,1-4H3,(H,23,28).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 24521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).