N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

C25H18ClN7O — CID 134178279

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H18ClN7O/c26-19-9-18-8-16(2-4-22(18)30-12-19)13-33-14-21(23(10-27)32-33)25(34)31-11-15-1-3-20-17(7-15)5-6-29-24(20)28/h1-9,12,14H,11,13H2,(H2,28,29)(H,31,34)
InChIKeyLNXYHPIIXNZTBP-UHFFFAOYSA-N
MW467.92 g/mol
LogP4.07
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178279) has the molecular formula C25H18ClN7O and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178279
Molecular FormulaC25H18ClN7O
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H18ClN7O/c26-19-9-18-8-16(2-4-22(18)30-12-19)13-33-14-21(23(10-27)32-33)25(34)31-11-15-1-3-20-17(7-15)5-6-29-24(20)28/h1-9,12,14H,11,13H2,(H2,28,29)(H,31,34)
InChIKeyLNXYHPIIXNZTBP-UHFFFAOYSA-N
XLogP4.07
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide 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 N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178279) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is LNXYHPIIXNZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7O/c26-19-9-18-8-16(2-4-22(18)30-12-19)13-33-14-21(23(10-27)32-33)25(34)31-11-15-1-3-20-17(7-15)5-6-29-24(20)28/h1-9,12,14H,11,13H2,(H2,28,29)(H,31,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).