5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C15H18N4O2 — CID 114524115

IUPAC5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H18N4O2/c1-18-14(11(7-17-18)15(20)21)9-19-6-5-10-3-2-4-13(16)12(10)8-19/h2-4,7H,5-6,8-9,16H2,1H3,(H,20,21)
InChIKeyFQDPWFGDUZQRQH-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.26
Rot. Bonds3

About 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 114524115) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID114524115
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H18N4O2/c1-18-14(11(7-17-18)15(20)21)9-19-6-5-10-3-2-4-13(16)12(10)8-19/h2-4,7H,5-6,8-9,16H2,1H3,(H,20,21)
InChIKeyFQDPWFGDUZQRQH-UHFFFAOYSA-N
XLogP1.26
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 114524115) is 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN1CCc2cccc(N)c2C1.
What is the InChIKey of 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is FQDPWFGDUZQRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-18-14(11(7-17-18)15(20)21)9-19-6-5-10-3-2-4-13(16)12(10)8-19/h2-4,7H,5-6,8-9,16H2,1H3,(H,20,21).
What are the key properties of 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 286.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 114524115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).