3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile

C21H18FN3O2 — CID 142287090

IUPAC3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C21H18FN3O2/c1-13(2)25-20(6-7-24-25)18-4-5-21(14(3)19(18)12-26)27-17-9-15(11-23)8-16(22)10-17/h4-10,12-13H,1-3H3
InChIKeyJLMLZRTVYOXQNA-UHFFFAOYSA-N
MW363.39 g/mol
LogP5.05
Rot. Bonds5

About 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile

3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile (PubChem CID 142287090) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
PubChem CID142287090
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C21H18FN3O2/c1-13(2)25-20(6-7-24-25)18-4-5-21(14(3)19(18)12-26)27-17-9-15(11-23)8-16(22)10-17/h4-10,12-13H,1-3H3
InChIKeyJLMLZRTVYOXQNA-UHFFFAOYSA-N
XLogP5.05
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 146258415
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-fluoro-5-[2-methyl-3-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 123378034
3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
CID 175746114
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile (CID 142287090) is 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile is Cc1c(Oc2cc(F)cc(C#N)c2)ccc(-c2ccnn2C(C)C)c1C=O.
What is the InChIKey of 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile?
The InChIKey is JLMLZRTVYOXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-13(2)25-20(6-7-24-25)18-4-5-21(14(3)19(18)12-26)27-17-9-15(11-23)8-16(22)10-17/h4-10,12-13H,1-3H3.
What are the key properties of 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile?
3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile has a molecular weight of 363.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile is sourced from PubChem (CID 142287090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).