N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide

C20H21N5O+2 — CID 162675594

IUPACN-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide
SMILESCN(Cc1[nH]cc[n+]1Cc1ccccc1)C(=O)c1cccc2cc[nH][n+]12
InChIInChI=1S/C20H19N5O/c1-23(20(26)18-9-5-8-17-10-11-22-25(17)18)15-19-21-12-13-24(19)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3/p+2
InChIKeyYATPWBKWPLRHBY-UHFFFAOYSA-P
MW347.42 g/mol
LogP1.69
Rot. Bonds5

About N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide

N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide (PubChem CID 162675594) has the molecular formula C20H21N5O+2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide.

Molecular Properties

Compound NameN-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide
PubChem CID162675594
Molecular FormulaC20H21N5O+2
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide
SMILESCN(Cc1[nH]cc[n+]1Cc1ccccc1)C(=O)c1cccc2cc[nH][n+]12
InChIInChI=1S/C20H19N5O/c1-23(20(26)18-9-5-8-17-10-11-22-25(17)18)15-19-21-12-13-24(19)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3/p+2
InChIKeyYATPWBKWPLRHBY-UHFFFAOYSA-P
XLogP1.69
TPSA59.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide?
The IUPAC name of N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide (CID 162675594) is N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide.
What is the SMILES notation for N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide?
The canonical SMILES for N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide is CN(Cc1[nH]cc[n+]1Cc1ccccc1)C(=O)c1cccc2cc[nH][n+]12.
What is the InChIKey of N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide?
The InChIKey is YATPWBKWPLRHBY-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H19N5O/c1-23(20(26)18-9-5-8-17-10-11-22-25(17)18)15-19-21-12-13-24(19)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3/p+2.
What are the key properties of N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide?
N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1H-imidazol-3-ium-2-yl)methyl]-N-methyl-1H-pyrazolo[2,3-a]pyridin-8-ium-7-carboxamide is sourced from PubChem (CID 162675594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).