N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C17H20N6O3 — CID 51215395

IUPACN-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCCn2cnc3ccccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O3/c1-12-17(23(25)26)13(2)22(20-12)10-16(24)18-8-5-9-21-11-19-14-6-3-4-7-15(14)21/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,18,24)
InChIKeyIUVCWOADYSDRAK-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.96
Rot. Bonds7

About N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 51215395) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID51215395
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCCn2cnc3ccccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O3/c1-12-17(23(25)26)13(2)22(20-12)10-16(24)18-8-5-9-21-11-19-14-6-3-4-7-15(14)21/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,18,24)
InChIKeyIUVCWOADYSDRAK-UHFFFAOYSA-N
XLogP1.96
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 37496971
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
CID 91956165
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 51215395) is N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCCn2cnc3ccccc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is IUVCWOADYSDRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-12-17(23(25)26)13(2)22(20-12)10-16(24)18-8-5-9-21-11-19-14-6-3-4-7-15(14)21/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,18,24).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 356.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 51215395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).