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

C14H13N5O2 — CID 102714282

IUPAC3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3ccn[nH]3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H13N5O2/c1-9-6-11-12(8-15-9)14(19(20)21)3-2-13(11)16-7-10-4-5-17-18-10/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyBIGOLYVXTNQBPU-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.79
Rot. Bonds4

About 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine

3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine (PubChem CID 102714282) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
PubChem CID102714282
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3ccn[nH]3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H13N5O2/c1-9-6-11-12(8-15-9)14(19(20)21)3-2-13(11)16-7-10-4-5-17-18-10/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyBIGOLYVXTNQBPU-UHFFFAOYSA-N
XLogP2.79
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.79
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'}

Analyze 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine 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

3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
CID 83066852
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
CID 82989009
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine?
The IUPAC name of 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine (CID 102714282) is 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine is Cc1cc2c(NCc3ccn[nH]3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine?
The InChIKey is BIGOLYVXTNQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9-6-11-12(8-15-9)14(19(20)21)3-2-13(11)16-7-10-4-5-17-18-10/h2-6,8,16H,7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine?
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine has a molecular weight of 283.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 102714282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).