5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide

C24H24FN4O3+ — CID 169119555

IUPAC5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)c(F)cc1-c1ccccc1
InChIInChI=1S/C24H23FN4O3/c1-4-32-22-11-19(21(25)10-18(22)16-8-6-5-7-9-16)24(30)28(3)13-17-14-29(31)15(2)20-12-26-27-23(17)20/h5-12,14,31H,4,13H2,1-3H3/p+1
InChIKeyWWVDOZNAVDYQKA-UHFFFAOYSA-O
MW435.48 g/mol
LogP3.87
Rot. Bonds6

About 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide

5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide (PubChem CID 169119555) has the molecular formula C24H24FN4O3+ and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound Name5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide
PubChem CID169119555
Molecular FormulaC24H24FN4O3+
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)c(F)cc1-c1ccccc1
InChIInChI=1S/C24H23FN4O3/c1-4-32-22-11-19(21(25)10-18(22)16-8-6-5-7-9-16)24(30)28(3)13-17-14-29(31)15(2)20-12-26-27-23(17)20/h5-12,14,31H,4,13H2,1-3H3/p+1
InChIKeyWWVDOZNAVDYQKA-UHFFFAOYSA-O
XLogP3.87
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The IUPAC name of 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide (CID 169119555) is 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide.
What is the SMILES notation for 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The canonical SMILES for 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide is CCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)c(F)cc1-c1ccccc1.
What is the InChIKey of 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The InChIKey is WWVDOZNAVDYQKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23FN4O3/c1-4-32-22-11-19(21(25)10-18(22)16-8-6-5-7-9-16)24(30)28(3)13-17-14-29(31)15(2)20-12-26-27-23(17)20/h5-12,14,31H,4,13H2,1-3H3/p+1.
What are the key properties of 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide?
5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide has a molecular weight of 435.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 169119555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).