5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

C12H16N4O — CID 55241719

IUPAC5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(C=O)CC2)c1C#N
InChIInChI=1S/C12H16N4O/c1-9-11(7-13)12(15(2)14-9)16-5-3-10(8-17)4-6-16/h8,10H,3-6H2,1-2H3
InChIKeyPKZRRWFBHDQNMP-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.02
Rot. Bonds2

About 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55241719) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55241719
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(C=O)CC2)c1C#N
InChIInChI=1S/C12H16N4O/c1-9-11(7-13)12(15(2)14-9)16-5-3-10(8-17)4-6-16/h8,10H,3-6H2,1-2H3
InChIKeyPKZRRWFBHDQNMP-UHFFFAOYSA-N
XLogP1.02
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (CID 55241719) is 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(N2CCC(C=O)CC2)c1C#N.
What is the InChIKey of 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is PKZRRWFBHDQNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-11(7-13)12(15(2)14-9)16-5-3-10(8-17)4-6-16/h8,10H,3-6H2,1-2H3.
What are the key properties of 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55241719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).