(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone

C14H16N4O — CID 103121100

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCc3cccc(N)c3C2)n1
InChIInChI=1S/C14H16N4O/c1-17-7-6-13(16-17)14(19)18-8-5-10-3-2-4-12(15)11(10)9-18/h2-4,6-7H,5,8-9,15H2,1H3
InChIKeyHWNGWZAXIYHHKR-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.20
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 103121100) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
PubChem CID103121100
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCc3cccc(N)c3C2)n1
InChIInChI=1S/C14H16N4O/c1-17-7-6-13(16-17)14(19)18-8-5-10-3-2-4-12(15)11(10)9-18/h2-4,6-7H,5,8-9,15H2,1H3
InChIKeyHWNGWZAXIYHHKR-UHFFFAOYSA-N
XLogP1.20
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
1-(1-methylpyrazole-3-carbonyl)piperidin-3-one
CID 103118157
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
4-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-dihydroimidazol-2-one
CID 114522938

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone (CID 103121100) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CCc3cccc(N)c3C2)n1.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is HWNGWZAXIYHHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-17-7-6-13(16-17)14(19)18-8-5-10-3-2-4-12(15)11(10)9-18/h2-4,6-7H,5,8-9,15H2,1H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 256.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103121100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).