3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

C21H21N3O3 — CID 138471341

IUPAC3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@H](C)COc1cccc(-c2ccnn2C)c1
InChIInChI=1S/C21H21N3O3/c1-15(27-20-8-7-16(13-22)11-21(20)25-3)14-26-18-6-4-5-17(12-18)19-9-10-23-24(19)2/h4-12,15H,14H2,1-3H3/t15-/m1/s1
InChIKeyAQMBXKCUBLLNRF-OAHLLOKOSA-N
MW363.42 g/mol
LogP3.81
Rot. Bonds7

About 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (PubChem CID 138471341) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
PubChem CID138471341
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@H](C)COc1cccc(-c2ccnn2C)c1
InChIInChI=1S/C21H21N3O3/c1-15(27-20-8-7-16(13-22)11-21(20)25-3)14-26-18-6-4-5-17(12-18)19-9-10-23-24(19)2/h4-12,15H,14H2,1-3H3/t15-/m1/s1
InChIKeyAQMBXKCUBLLNRF-OAHLLOKOSA-N
XLogP3.81
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tubulin inhibitor 1
CID 137319628
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471279
4-(4-Methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435674
4-(4-Methoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435684
4-(4-Ethoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 145990139
3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471284
(R)-3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471404

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (CID 138471341) is 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is COc1cc(C#N)ccc1O[C@H](C)COc1cccc(-c2ccnn2C)c1.
What is the InChIKey of 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The InChIKey is AQMBXKCUBLLNRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(27-20-8-7-16(13-22)11-21(20)25-3)14-26-18-6-4-5-17(12-18)19-9-10-23-24(19)2/h4-12,15H,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 138471341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).