4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide

C23H21FN4O5 — CID 89224100

IUPAC4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)C#N)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C23H21FN4O5/c1-3-28-7-6-22(27-28)26-23(31)16-8-17(32-14(2)13-29)11-18(9-16)33-21-5-4-15(10-19(21)24)20(30)12-25/h4-11,14,29H,3,13H2,1-2H3,(H,26,27,31)/t14-/m0/s1
InChIKeyCEBPLYONQLWSEY-AWEZNQCLSA-N
MW452.44 g/mol
LogP3.55
Rot. Bonds9

About 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide

4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide (PubChem CID 89224100) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide.

Molecular Properties

Compound Name4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
PubChem CID89224100
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)C#N)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C23H21FN4O5/c1-3-28-7-6-22(27-28)26-23(31)16-8-17(32-14(2)13-29)11-18(9-16)33-21-5-4-15(10-19(21)24)20(30)12-25/h4-11,14,29H,3,13H2,1-2H3,(H,26,27,31)/t14-/m0/s1
InChIKeyCEBPLYONQLWSEY-AWEZNQCLSA-N
XLogP3.55
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 11547783
3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 73046278
3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
CID 59864238
3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide
CID 11504275
N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 15949499
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025389
3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025383
3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 140540583
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59346922
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-bromo-N-(1-ethylpyrazol-3-yl)-4-fluorobenzamide
CID 114251537

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide?
The IUPAC name of 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide (CID 89224100) is 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide.
What is the SMILES notation for 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide?
The canonical SMILES for 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide is CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)C#N)cc3F)cc(O[C@@H](C)CO)c2)n1.
What is the InChIKey of 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide?
The InChIKey is CEBPLYONQLWSEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-3-28-7-6-22(27-28)26-23(31)16-8-17(32-14(2)13-29)11-18(9-16)33-21-5-4-15(10-19(21)24)20(30)12-25/h4-11,14,29H,3,13H2,1-2H3,(H,26,27,31)/t14-/m0/s1.
What are the key properties of 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide?
4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide has a molecular weight of 452.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide is sourced from PubChem (CID 89224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).