N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C18H23N5O3 — CID 37496971

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-18(23(25)26)14(2)22(20-13)12-17(24)19-8-10-21-9-7-15-5-3-4-6-16(15)11-21/h3-6H,7-12H2,1-2H3,(H,19,24)
InChIKeyDCUQBJGOLYQBGN-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.58
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 37496971) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID37496971
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-18(23(25)26)14(2)22(20-13)12-17(24)19-8-10-21-9-7-15-5-3-4-6-16(15)11-21/h3-6H,7-12H2,1-2H3,(H,19,24)
InChIKeyDCUQBJGOLYQBGN-UHFFFAOYSA-N
XLogP1.58
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
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
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875344
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17407098
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19530085
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41364963
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-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 17025313

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 37496971) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCN2CCc3ccccc3C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is DCUQBJGOLYQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-18(23(25)26)14(2)22(20-13)12-17(24)19-8-10-21-9-7-15-5-3-4-6-16(15)11-21/h3-6H,7-12H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 357.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 37496971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).