N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride

C14H15ClFN5O3 — CID 120881017

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C14H14FN5O3.ClH/c15-14-11-3-4-16-5-9(11)1-2-12(14)18-13(21)8-19-7-10(6-17-19)20(22)23;/h1-2,6-7,16H,3-5,8H2,(H,18,21);1H
InChIKeyJFYDGEQSTLEJQK-UHFFFAOYSA-N
MW355.76 g/mol
LogP1.64
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride (PubChem CID 120881017) has the molecular formula C14H15ClFN5O3 and a molecular weight of 355.76 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
PubChem CID120881017
Molecular FormulaC14H15ClFN5O3
Molecular Weight355.76 g/mol
Exact Mass355.08
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C14H14FN5O3.ClH/c15-14-11-3-4-16-5-9(11)1-2-12(14)18-13(21)8-19-7-10(6-17-19)20(22)23;/h1-2,6-7,16H,3-5,8H2,(H,18,21);1H
InChIKeyJFYDGEQSTLEJQK-UHFFFAOYSA-N
XLogP1.64
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 51.64
H-Bond Donors ≤ 52
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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-pyrazol-1-ylacetamide
CID 120882854
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 120884039
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 120882749
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882325
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopropane-1-carboxamide
CID 120881068
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride (CID 120881017) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride is Cl.O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride?
The InChIKey is JFYDGEQSTLEJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3.ClH/c15-14-11-3-4-16-5-9(11)1-2-12(14)18-13(21)8-19-7-10(6-17-19)20(22)23;/h1-2,6-7,16H,3-5,8H2,(H,18,21);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride has a molecular weight of 355.76 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 120881017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).