8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine

C13H11N5O2 — CID 61000500

IUPAC8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2ccncc12
InChIInChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(10-3-4-14-8-11(10)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17)
InChIKeyMNXDJHNWWGURPC-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.48
Rot. Bonds4

About 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine

8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine (PubChem CID 61000500) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
PubChem CID61000500
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2ccncc12
InChIInChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(10-3-4-14-8-11(10)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17)
InChIKeyMNXDJHNWWGURPC-UHFFFAOYSA-N
XLogP2.48
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
CID 133367444
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine (CID 61000500) is 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine is O=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2ccncc12.
What is the InChIKey of 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine?
The InChIKey is MNXDJHNWWGURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(10-3-4-14-8-11(10)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17).
What are the key properties of 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine?
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine has a molecular weight of 269.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 61000500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).