4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

C18H20N4O2 — CID 95303871

IUPAC4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cnn([C@@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C18H20N4O2/c1-14-10-20-22(11-14)16-3-2-8-21(12-16)18(23)13-24-17-6-4-15(9-19)5-7-17/h4-7,10-11,16H,2-3,8,12-13H2,1H3/t16-/m1/s1
InChIKeyCOZNSMMVBIZMJJ-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.31
Rot. Bonds4

About 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 95303871) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID95303871
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cnn([C@@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C18H20N4O2/c1-14-10-20-22(11-14)16-3-2-8-21(12-16)18(23)13-24-17-6-4-15(9-19)5-7-17/h4-7,10-11,16H,2-3,8,12-13H2,1H3/t16-/m1/s1
InChIKeyCOZNSMMVBIZMJJ-MRXNPFEDSA-N
XLogP2.31
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzamide
CID 95383166
[4-(cyclopropylmethoxy)phenyl]-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606757
2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 95280540
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
3-amino-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 119881484
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
4-amino-3-methoxy-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 120596704
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
2-(3-hydroxyphenyl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 126772873
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (CID 95303871) is 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is Cc1cnn([C@@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1.
What is the InChIKey of 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is COZNSMMVBIZMJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-14-10-20-22(11-14)16-3-2-8-21(12-16)18(23)13-24-17-6-4-15(9-19)5-7-17/h4-7,10-11,16H,2-3,8,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 95303871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).