5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile

C13H18N4 — CID 138654946

IUPAC5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile
SMILESC=C(C)N1CCC(n2nc(C#N)cc2C)CC1
InChIInChI=1S/C13H18N4/c1-10(2)16-6-4-13(5-7-16)17-11(3)8-12(9-14)15-17/h8,13H,1,4-7H2,2-3H3
InChIKeyLLJOIRFJMLGVSL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.23
Rot. Bonds2

About 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile

5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile (PubChem CID 138654946) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile
PubChem CID138654946
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile
SMILESC=C(C)N1CCC(n2nc(C#N)cc2C)CC1
InChIInChI=1S/C13H18N4/c1-10(2)16-6-4-13(5-7-16)17-11(3)8-12(9-14)15-17/h8,13H,1,4-7H2,2-3H3
InChIKeyLLJOIRFJMLGVSL-UHFFFAOYSA-N
XLogP2.23
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile (CID 138654946) is 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile is C=C(C)N1CCC(n2nc(C#N)cc2C)CC1.
What is the InChIKey of 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile?
The InChIKey is LLJOIRFJMLGVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(2)16-6-4-13(5-7-16)17-11(3)8-12(9-14)15-17/h8,13H,1,4-7H2,2-3H3.
What are the key properties of 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile?
5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 138654946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).