4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide

C25H23FN5O3+ — CID 169119609

IUPAC4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)cc(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C25H22FN5O3/c1-4-34-22-10-18(9-21(26)23(22)17-7-5-6-16(8-17)11-27)25(32)30(3)13-19-14-31(33)15(2)20-12-28-29-24(19)20/h5-10,12,14,33H,4,13H2,1-3H3/p+1
InChIKeyRXLQBHKTFADYJK-UHFFFAOYSA-O
MW460.49 g/mol
LogP3.74
Rot. Bonds6

About 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide

4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide (PubChem CID 169119609) has the molecular formula C25H23FN5O3+ and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
PubChem CID169119609
Molecular FormulaC25H23FN5O3+
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)cc(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C25H22FN5O3/c1-4-34-22-10-18(9-21(26)23(22)17-7-5-6-16(8-17)11-27)25(32)30(3)13-19-14-31(33)15(2)20-12-28-29-24(19)20/h5-10,12,14,33H,4,13H2,1-3H3/p+1
InChIKeyRXLQBHKTFADYJK-UHFFFAOYSA-O
XLogP3.74
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide (CID 169119609) is 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2c[n+](O)c(C)c3cn[nH]c23)cc(F)c1-c1cccc(C#N)c1.
What is the InChIKey of 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?
The InChIKey is RXLQBHKTFADYJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FN5O3/c1-4-34-22-10-18(9-21(26)23(22)17-7-5-6-16(8-17)11-27)25(32)30(3)13-19-14-31(33)15(2)20-12-28-29-24(19)20/h5-10,12,14,33H,4,13H2,1-3H3/p+1.
What are the key properties of 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?
4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide has a molecular weight of 460.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 169119609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).