1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide

C25H27N5O2 — CID 10320444

IUPAC1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide
SMILESCN(C)CCCOc1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C25H27N5O2/c1-29(2)15-8-16-32-23-17-22(30(28-23)18-19-9-4-3-5-10-19)25(31)27-24-21-12-7-6-11-20(21)13-14-26-24/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,26,27,31)
InChIKeySAWFDPJHXIVFKS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.06
Rot. Bonds9

About 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide

1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide (PubChem CID 10320444) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide
PubChem CID10320444
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide
SMILESCN(C)CCCOc1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C25H27N5O2/c1-29(2)15-8-16-32-23-17-22(30(28-23)18-19-9-4-3-5-10-19)25(31)27-24-21-12-7-6-11-20(21)13-14-26-24/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,26,27,31)
InChIKeySAWFDPJHXIVFKS-UHFFFAOYSA-N
XLogP4.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide (CID 10320444) is 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide is CN(C)CCCOc1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide?
The InChIKey is SAWFDPJHXIVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29(2)15-8-16-32-23-17-22(30(28-23)18-19-9-4-3-5-10-19)25(31)27-24-21-12-7-6-11-20(21)13-14-26-24/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,26,27,31).
What are the key properties of 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide?
1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(dimethylamino)propoxy]-N-isoquinolin-1-ylpyrazole-5-carboxamide is sourced from PubChem (CID 10320444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).