1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile

C16H22N4O2 — CID 90652340

IUPAC1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCCC(C)(C#N)C2)c1C
InChIInChI=1S/C16H22N4O2/c1-11-15(13(3)21)12(2)20(18-11)8-14(22)19-7-5-6-16(4,9-17)10-19/h5-8,10H2,1-4H3
InChIKeyVRBNQIKXIYVTGL-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.85
Rot. Bonds3

About 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile

1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile (PubChem CID 90652340) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
PubChem CID90652340
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCCC(C)(C#N)C2)c1C
InChIInChI=1S/C16H22N4O2/c1-11-15(13(3)21)12(2)20(18-11)8-14(22)19-7-5-6-16(4,9-17)10-19/h5-8,10H2,1-4H3
InChIKeyVRBNQIKXIYVTGL-UHFFFAOYSA-N
XLogP1.85
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45221534
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
CID 56878495
3-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carbonitrile
CID 131945394
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107390267
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(4,4-dimethylazepan-1-yl)ethanone
CID 65283507
8-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118767932
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
CID 118767642
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperidin-1-yl]ethanone
CID 91786322
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
3-methyl-1-[3-(tetrazol-1-yl)propanoyl]piperidine-3-carbonitrile
CID 131924559

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile?
The IUPAC name of 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile (CID 90652340) is 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile is CC(=O)c1c(C)nn(CC(=O)N2CCCC(C)(C#N)C2)c1C.
What is the InChIKey of 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile?
The InChIKey is VRBNQIKXIYVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-15(13(3)21)12(2)20(18-11)8-14(22)19-7-5-6-16(4,9-17)10-19/h5-8,10H2,1-4H3.
What are the key properties of 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile?
1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 90652340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).