3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

C21H21N3O2 — CID 138471279

IUPAC3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-c2ccnn2C)c1
InChIInChI=1S/C21H21N3O2/c1-15-11-17(13-22)7-8-21(15)26-16(2)14-25-19-6-4-5-18(12-19)20-9-10-23-24(20)3/h4-12,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyIPMAECGFJWTQDT-INIZCTEOSA-N
MW347.42 g/mol
LogP4.11
Rot. Bonds6

About 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (PubChem CID 138471279) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
PubChem CID138471279
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-c2ccnn2C)c1
InChIInChI=1S/C21H21N3O2/c1-15-11-17(13-22)7-8-21(15)26-16(2)14-25-19-6-4-5-18(12-19)20-9-10-23-24(20)3/h4-12,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyIPMAECGFJWTQDT-INIZCTEOSA-N
XLogP4.11
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
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
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
(1,4-dioxan-2-ylmethyl)methyl{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
CID 16190228
3-methoxy-1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
CID 16191202
(3S,4R)-4-[5-(4-Chloro-phenyl)-pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
CID 44564202
4-(2-(3-(1-cyclopropyl-1H-pyrazol-5-yl)-4-fluorophenoxy) ethoxy)-3-fluorobenzonitrile
CID 138471295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (CID 138471279) is 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is Cc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-c2ccnn2C)c1.
What is the InChIKey of 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The InChIKey is IPMAECGFJWTQDT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-11-17(13-22)7-8-21(15)26-16(2)14-25-19-6-4-5-18(12-19)20-9-10-23-24(20)3/h4-12,16H,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile has a molecular weight of 347.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 138471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).