3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide

C25H25FN4O3 — CID 170941274

IUPAC3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide
SMILESCCOc1c(-c2cccc(F)c2)ccc(C(=O)N(C)Cc2cn(O)c(C)c3cnnc2-3)c1C
InChIInChI=1S/C25H25FN4O3/c1-5-33-24-15(2)20(9-10-21(24)17-7-6-8-19(26)11-17)25(31)29(4)13-18-14-30(32)16(3)22-12-27-28-23(18)22/h6-12,14,32H,5,13H2,1-4H3
InChIKeyHGBKFOKQFBJZNF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.71
Rot. Bonds6

About 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide

3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide (PubChem CID 170941274) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide
PubChem CID170941274
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide
SMILESCCOc1c(-c2cccc(F)c2)ccc(C(=O)N(C)Cc2cn(O)c(C)c3cnnc2-3)c1C
InChIInChI=1S/C25H25FN4O3/c1-5-33-24-15(2)20(9-10-21(24)17-7-6-8-19(26)11-17)25(31)29(4)13-18-14-30(32)16(3)22-12-27-28-23(18)22/h6-12,14,32H,5,13H2,1-4H3
InChIKeyHGBKFOKQFBJZNF-UHFFFAOYSA-N
XLogP4.71
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methoxyphenyl)methanone
CID 155549742
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 122178347
N-(3-(1-methyl-1H-pyrazol-5-yl) benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363677
US11247990, Example 469
CID 162773679
US11479551, Example 4-112
CID 166175976
2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one
CID 177374955
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374968
5-[[4-fluoro-3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374969
5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374970
5-[[2-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
CID 177374971
2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374972
2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374973

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide?
The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide (CID 170941274) is 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide?
The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide is CCOc1c(-c2cccc(F)c2)ccc(C(=O)N(C)Cc2cn(O)c(C)c3cnnc2-3)c1C.
What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide?
The InChIKey is HGBKFOKQFBJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-5-33-24-15(2)20(9-10-21(24)17-7-6-8-19(26)11-17)25(31)29(4)13-18-14-30(32)16(3)22-12-27-28-23(18)22/h6-12,14,32H,5,13H2,1-4H3.
What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide?
3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide has a molecular weight of 448.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-fluorophenyl)-N-[(5-hydroxy-4-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 170941274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).