(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile

C20H20N4O2 — CID 165066107

IUPAC(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile
SMILESC[C@H](CCC#N)C(=O)Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)no1
InChIInChI=1S/C20H20N4O2/c1-14(4-3-9-21)20(25)11-18-10-19(23-26-18)16-7-5-15(6-8-16)17-12-22-24(2)13-17/h5-8,10,12-14H,3-4,11H2,1-2H3/t14-/m1/s1
InChIKeyJEJRWOIWRNODRI-CQSZACIVSA-N
MW348.41 g/mol
LogP3.79
Rot. Bonds7

About (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile

(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile (PubChem CID 165066107) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile.

Molecular Properties

Compound Name(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile
PubChem CID165066107
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile
SMILESC[C@H](CCC#N)C(=O)Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)no1
InChIInChI=1S/C20H20N4O2/c1-14(4-3-9-21)20(25)11-18-10-19(23-26-18)16-7-5-15(6-8-16)17-12-22-24(2)13-17/h5-8,10,12-14H,3-4,11H2,1-2H3/t14-/m1/s1
InChIKeyJEJRWOIWRNODRI-CQSZACIVSA-N
XLogP3.79
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile?
The IUPAC name of (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile (CID 165066107) is (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile.
What is the SMILES notation for (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile?
The canonical SMILES for (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile is C[C@H](CCC#N)C(=O)Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)no1.
What is the InChIKey of (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile?
The InChIKey is JEJRWOIWRNODRI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(4-3-9-21)20(25)11-18-10-19(23-26-18)16-7-5-15(6-8-16)17-12-22-24(2)13-17/h5-8,10,12-14H,3-4,11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile?
(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile has a molecular weight of 348.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile is sourced from PubChem (CID 165066107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).