1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C20H23ClN3O+ — CID 58024028

IUPAC1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC(NC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C
InChIInChI=1S/C20H22ClN3O/c1-13(20(2,3)4)22-19(25)18-23-17(14-8-7-9-15(21)12-14)16-10-5-6-11-24(16)18/h5-13H,1-4H3,(H,22,25)/p+1
InChIKeyAGHOWRUHBXGAHE-UHFFFAOYSA-O
MW356.88 g/mol
LogP4.24
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58024028) has the molecular formula C20H23ClN3O+ and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58024028
Molecular FormulaC20H23ClN3O+
Molecular Weight356.88 g/mol
Exact Mass356.15
IUPAC Name1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCC(NC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C
InChIInChI=1S/C20H22ClN3O/c1-13(20(2,3)4)22-19(25)18-23-17(14-8-7-9-15(21)12-14)16-10-5-6-11-24(16)18/h5-13H,1-4H3,(H,22,25)/p+1
InChIKeyAGHOWRUHBXGAHE-UHFFFAOYSA-O
XLogP4.24
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.24
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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Related Compounds

1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
CID 58023873
1-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023569
N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 163807955
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023303
1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024052
3-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58024093
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87651490
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
5,6-bis(3-chlorophenyl)-1,4-dihydropyrazine-2,3-dione
CID 132588453

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58024028) is 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is CC(NC(=O)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12)C(C)(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is AGHOWRUHBXGAHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O/c1-13(20(2,3)4)22-19(25)18-23-17(14-8-7-9-15(21)12-14)16-10-5-6-11-24(16)18/h5-13H,1-4H3,(H,22,25)/p+1.
What are the key properties of 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 356.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58024028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).