2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C13H15N5O2 — CID 103080370

IUPAC2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCn1cc([N+](=O)[O-])c(N2CCc3cccc(N)c3C2)n1
InChIInChI=1S/C13H15N5O2/c1-16-8-12(18(19)20)13(15-16)17-6-5-9-3-2-4-11(14)10(9)7-17/h2-4,8H,5-7,14H2,1H3
InChIKeyCUWLOCQHTYCEKY-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.47
Rot. Bonds2

About 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 103080370) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID103080370
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCn1cc([N+](=O)[O-])c(N2CCc3cccc(N)c3C2)n1
InChIInChI=1S/C13H15N5O2/c1-16-8-12(18(19)20)13(15-16)17-6-5-9-3-2-4-11(14)10(9)7-17/h2-4,8H,5-7,14H2,1H3
InChIKeyCUWLOCQHTYCEKY-UHFFFAOYSA-N
XLogP1.47
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103519544
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103080240
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
CID 136979156
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524501
2-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524399
2-thieno[3,2-d]pyrimidin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524521

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 103080370) is 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is Cn1cc([N+](=O)[O-])c(N2CCc3cccc(N)c3C2)n1.
What is the InChIKey of 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is CUWLOCQHTYCEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-16-8-12(18(19)20)13(15-16)17-6-5-9-3-2-4-11(14)10(9)7-17/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 273.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 103080370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).