1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid

C17H15N5O2 — CID 155129261

IUPAC1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
SMILESCc1cnc2c(CN)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1
InChIInChI=1S/C17H15N5O2/c1-10-2-12-3-11(4-13(5-18)16(12)20-7-10)8-22-9-14(17(23)24)15(6-19)21-22/h2-4,7,9H,5,8,18H2,1H3,(H,23,24)
InChIKeyNCQVGKOIXXVTOS-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.82
Rot. Bonds4

About 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid

1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid (PubChem CID 155129261) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
PubChem CID155129261
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
SMILESCc1cnc2c(CN)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1
InChIInChI=1S/C17H15N5O2/c1-10-2-12-3-11(4-13(5-18)16(12)20-7-10)8-22-9-14(17(23)24)15(6-19)21-22/h2-4,7,9H,5,8,18H2,1H3,(H,23,24)
InChIKeyNCQVGKOIXXVTOS-UHFFFAOYSA-N
XLogP1.82
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid?
The IUPAC name of 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid (CID 155129261) is 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid is Cc1cnc2c(CN)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1.
What is the InChIKey of 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid?
The InChIKey is NCQVGKOIXXVTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-2-12-3-11(4-13(5-18)16(12)20-7-10)8-22-9-14(17(23)24)15(6-19)21-22/h2-4,7,9H,5,8,18H2,1H3,(H,23,24).
What are the key properties of 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid?
1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid is sourced from PubChem (CID 155129261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).