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

C21H21N3O2 — CID 138471483

IUPAC3-methyl-4-[(2R)-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-/m1/s1
InChIKeyIPMAECGFJWTQDT-MRXNPFEDSA-N
MW347.42 g/mol
LogP4.11
Rot. Bonds6

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

3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (PubChem CID 138471483) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
PubChem CID138471483
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-methyl-4-[(2R)-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-/m1/s1
InChIKeyIPMAECGFJWTQDT-MRXNPFEDSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (CID 138471483) is 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-methyl-4-[(2R)-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-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The InChIKey is IPMAECGFJWTQDT-MRXNPFEDSA-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-/m1/s1.
What are the key properties of 3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
3-methyl-4-[(2R)-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-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 138471483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).